Detailed information for compound 608795
Basic information
Technical information
- TDR Targets ID: 608795
- Name: ethyl 7-[2-(3,4-dimethoxyphenyl)ethyl-methyla mino]-1-ethyl-6-fluoro-4-oxoquinoline-3-carbo xylate
- MW: 456.507 | Formula: C25H29FN2O5
-
H donors: 0
H acceptors: 2
LogP: 4.61
Rotable bonds: 10
Rule of 5 violations (Lipinski): 1 - SMILES: CCOC(=O)c1cn(CC)c2c(c1=O)cc(c(c2)N(CCc1ccc(c(c1)OC)OC)C)F
- InChi: 1S/C25H29FN2O5/c1-6-28-15-18(25(30)33-7-2)24(29)17-13-19(26)21(14-20(17)28)27(3)11-10-16-8-9-22(31-4)23(12-16)32-5/h8-9,12-15H,6-7,10-11H2,1-5H3
- InChiKey: MHYOLZRPLFWQHQ-UHFFFAOYSA-N
Network
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Synonyms
- ethyl 7-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-1-ethyl-6-fluoro-4-oxo-quinoline-3-carboxylate
- 7-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-ethyl-6-fluoro-4-oxo-3-quinolinecarboxylic acid ethyl ester
- 7-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-1-ethyl-6-fluoro-4-keto-quinoline-3-carboxylic acid ethyl ester
- A2020/0084737
- CBMicro_035031
- AG-227/37226012
- Oprea1_777930
- BIM-0035082.P001
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | solute carrier family 2 (facilitated glucose transporter), member 1 | Starlite/ChEMBL | No references |
| Plasmodium falciparum | mitogen-activated protein kinase 2 | Starlite/ChEMBL | No references |
| Plasmodium falciparum | protein kinase 7 | Starlite/ChEMBL | No references |
| Leishmania mexicana | glucose transporter, lmgt2 | Starlite/ChEMBL | No references |
| Plasmodium falciparum | protein kinase 6 | Starlite/ChEMBL | No references |
| Plasmodium falciparum (isolate 3D7) | Calcium-dependent protein kinase 4 | Starlite/ChEMBL | No references |
| Plasmodium falciparum (isolate 3D7) | Proline--tRNA ligase | Starlite/ChEMBL | No references |
| Plasmodium falciparum | calcium-dependent protein kinase 1 | Starlite/ChEMBL | No references |
| Plasmodium falciparum | lysine--tRNA ligase | Starlite/ChEMBL | No references |
| Plasmodium falciparum | hexose transporter | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Mycobacterium ulcerans | lysyl-tRNA synthetase | 0.0028 | 0.0343 | 1 |
| Echinococcus multilocularis | General substrate transporter | 0.0108 | 0.187 | 0.2689 |
| Echinococcus multilocularis | regulator of G protein signaling 3 | 0.0019 | 0.0174 | 0.025 |
| Echinococcus multilocularis | calcium:calmodulin dependent protein kinase type | 0.0039 | 0.0542 | 0.0779 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0146 | 0.066 |
| Echinococcus granulosus | General substrate transporter | 0.0108 | 0.187 | 0.2689 |
| Schistosoma mansoni | axis inhibition protein axin | 0.0019 | 0.0174 | 0.0786 |
| Echinococcus multilocularis | solute carrier family 22 | 0.0018 | 0.0144 | 0.0207 |
| Echinococcus granulosus | axis inhibition protein axin | 0.0019 | 0.0174 | 0.025 |
| Mycobacterium tuberculosis | Lysyl-tRNA synthetase 1 LysS (lysine--tRNA ligase 1) (LysRS 1) (lysine translase) | 0.0024 | 0.0262 | 1 |
| Schistosoma mansoni | protein kinase | 0.0039 | 0.0542 | 0.2454 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0022 | 0.0219 | 0.0994 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0144 | 0.0653 |
| Loa Loa (eye worm) | hypothetical protein | 0.0024 | 0.026 | 0.118 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0551 | 0.8107 |
| Echinococcus multilocularis | calcium:calmodulin dependent protein kinase type | 0.0039 | 0.0542 | 0.0779 |
| Plasmodium falciparum | calcium-dependent protein kinase 5 | 0.0039 | 0.0542 | 0.0404 |
| Leishmania major | protein kinase, putative | 0.0039 | 0.0542 | 0.7919 |
| Echinococcus granulosus | regulator of G protein signaling 7 | 0.0019 | 0.0174 | 0.025 |
| Brugia malayi | AMP-binding enzyme family protein | 0.0024 | 0.026 | 0.118 |
| Echinococcus multilocularis | regulator of G protein signaling 7 | 0.0019 | 0.0174 | 0.025 |
| Echinococcus granulosus | Regulator of G protein signaling 20 | 0.0019 | 0.0174 | 0.025 |
| Trypanosoma brucei | glucose transporter 1E | 0.0039 | 0.0551 | 0.8107 |
| Loa Loa (eye worm) | hypothetical protein | 0.0031 | 0.0392 | 0.1775 |
| Brugia malayi | bifunctional aminoacyl-tRNA synthetase | 0.0038 | 0.0527 | 0.2387 |
| Echinococcus multilocularis | calcium:calmodulin dependent protein kinase type | 0.0039 | 0.0542 | 0.0779 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0144 | 0.0653 |
| Plasmodium vivax | lysine--tRNA ligase, putative | 0.0028 | 0.0343 | 0.0201 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0019 | 0.0174 | 0.0142 |
| Schistosoma mansoni | glutamyl-tRNA synthetase cytoplasmic (glutamate--tRNA ligase) (glurs) | 0.0038 | 0.0527 | 0.2387 |
| Echinococcus multilocularis | Regulator of G protein signaling 20 | 0.0019 | 0.0174 | 0.025 |
| Loa Loa (eye worm) | sugar transporter | 0.0018 | 0.0144 | 0.0653 |
| Loa Loa (eye worm) | hypothetical protein | 0.0019 | 0.0174 | 0.0786 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0144 | 0.0653 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.0025 | 0.0289 | 0.0147 |
| Plasmodium vivax | calcium-dependent protein kinase, putative | 0.0039 | 0.0542 | 0.0404 |
| Echinococcus multilocularis | beta adrenergic receptor kinase | 0.0022 | 0.0219 | 0.0316 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0039 | 0.0542 | 0.1927 |
| Loa Loa (eye worm) | major facilitator superfamily transporter | 0.0018 | 0.0144 | 0.0653 |
| Mycobacterium ulcerans | long-chain-fatty-acid--CoA ligase | 0.0024 | 0.026 | 0.7086 |
| Toxoplasma gondii | prolyl-tRNA synthetase (ProRS) | 0.0044 | 0.0646 | 0.0779 |
| Plasmodium falciparum | calcium-dependent protein kinase 1 | 0.0039 | 0.0542 | 0.0404 |
| Entamoeba histolytica | hypothetical protein | 0.0028 | 0.0343 | 0.4588 |
| Brugia malayi | Sugar transporter family protein | 0.0018 | 0.0144 | 0.0653 |
| Onchocerca volvulus | 0.0018 | 0.0144 | 0.5534 | |
| Echinococcus multilocularis | A kinase anchor protein 10, mitochondrial | 0.0019 | 0.0174 | 0.025 |
| Onchocerca volvulus | 0.0018 | 0.0144 | 0.5534 | |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0019 | 0.0174 | 0.0142 |
| Schistosoma mansoni | glucose transport protein | 0.0126 | 0.2208 | 1 |
| Plasmodium vivax | calcium-dependent protein kinase 1, putative | 0.0039 | 0.0542 | 0.0404 |
| Brugia malayi | Sugar transporter family protein | 0.0126 | 0.2208 | 1 |
| Loa Loa (eye worm) | G protein signaling regulator EGL-10 | 0.0019 | 0.0174 | 0.0786 |
| Plasmodium vivax | CDK-related protein kinase 6, putative | 0.0536 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0024 | 0.026 | 0.118 |
| Brugia malayi | hypothetical protein | 0.0019 | 0.0174 | 0.0786 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0064 | 0.102 | 0.4617 |
| Echinococcus multilocularis | regulator of G protein signaling | 0.0019 | 0.0174 | 0.025 |
| Echinococcus granulosus | solute carrier family 2 facilitated glucose | 0.0126 | 0.2208 | 0.3175 |
| Schistosoma mansoni | regulator of G protein signaling 17 19 20 (rgs17 19 20) | 0.0019 | 0.0174 | 0.0786 |
| Brugia malayi | regulator of G-protein signaling rgs-7 | 0.0019 | 0.0174 | 0.0786 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0144 | 0.0653 |
| Schistosoma mansoni | axis inhibition protein axin | 0.0019 | 0.0174 | 0.0786 |
| Plasmodium vivax | acyl-CoA synthetase, putative | 0.0018 | 0.0146 | 0.0002 |
| Echinococcus granulosus | solute carrier family 2 facilitated glucose | 0.0126 | 0.2208 | 0.3175 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0144 | 0.0653 |
| Mycobacterium tuberculosis | Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) | 0.0024 | 0.026 | 0.9908 |
| Trichomonas vaginalis | glucose transporter, putative | 0.0039 | 0.0551 | 0.1973 |
| Brugia malayi | Major Facilitator Superfamily protein | 0.0018 | 0.0144 | 0.0653 |
| Echinococcus granulosus | calcium:calmodulin dependent protein kinase type | 0.0039 | 0.0542 | 0.0779 |
| Trypanosoma brucei | THT1 - hexose transporter, putative | 0.0039 | 0.0551 | 0.8107 |
| Onchocerca volvulus | 0.0018 | 0.0144 | 0.5534 | |
| Entamoeba histolytica | protein kinase, putative | 0.0039 | 0.0542 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0144 | 0.0653 |
| Schistosoma mansoni | glucose transporter | 0.0018 | 0.0144 | 0.0653 |
| Mycobacterium ulcerans | fatty-acid-CoA ligase | 0.0024 | 0.026 | 0.7086 |
| Leishmania major | lysyl-tRNA synthetase, putative | 0.0028 | 0.0343 | 0.395 |
| Plasmodium falciparum | mitogen-activated protein kinase 2 | 0.0204 | 0.3687 | 0.3595 |
| Brugia malayi | PXA domain containing protein | 0.0019 | 0.0174 | 0.0786 |
| Loa Loa (eye worm) | hypothetical protein | 0.0019 | 0.0174 | 0.0786 |
| Entamoeba histolytica | acyl-coA synthetase, putative | 0.0024 | 0.026 | 0.236 |
| Leishmania major | 4-coumarate:coa ligase-like protein | 0.0024 | 0.026 | 0.2316 |
| Schistosoma mansoni | sugar transporter | 0.0018 | 0.0144 | 0.0653 |
| Echinococcus granulosus | A kinase anchor protein 10 mitochondrial | 0.0019 | 0.0174 | 0.025 |
| Trichomonas vaginalis | regulator of G protein signaling 5, rgs5, putative | 0.0019 | 0.0174 | 0.0142 |
| Mycobacterium tuberculosis | Probable dicarboxylic acid transport integral membrane protein KgtP (dicarboxylate transporter) | 0.0018 | 0.0144 | 0.1261 |
| Onchocerca volvulus | 0.0018 | 0.0144 | 0.5534 | |
| Schistosoma mansoni | protein kinase | 0.0039 | 0.0542 | 0.2454 |
| Schistosoma mansoni | z-protein (S1r protein) | 0.0019 | 0.0174 | 0.0786 |
| Schistosoma mansoni | glucose transport protein | 0.0126 | 0.2208 | 1 |
| Onchocerca volvulus | 0.0018 | 0.0144 | 0.5534 | |
| Trypanosoma brucei | PAB1-binding protein , putative | 0.0025 | 0.0289 | 0.2888 |
| Plasmodium falciparum | protein kinase 7 | 0.0357 | 0.6592 | 0.6542 |
| Schistosoma mansoni | regulator of G protein signaling 17 19 20 (rgs17 19 20) | 0.0019 | 0.0174 | 0.0786 |
| Plasmodium vivax | calcium-dependent protein kinase 4, putative | 0.0039 | 0.0542 | 0.0404 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0064 | 0.102 | 0.4617 |
| Loa Loa (eye worm) | CAMK/CAMK2 protein kinase | 0.0039 | 0.0542 | 0.2454 |
| Brugia malayi | major facilitator superfamily protein | 0.0018 | 0.0144 | 0.0653 |
| Schistosoma mansoni | lysyl-tRNA synthetase | 0.0028 | 0.0343 | 0.1551 |
| Brugia malayi | AMP-binding enzyme family protein | 0.0024 | 0.026 | 0.118 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0551 | 0.8107 |
| Echinococcus multilocularis | calcium:calmodulin dependent protein kinase type | 0.0039 | 0.0542 | 0.0779 |
| Chlamydia trachomatis | acylglycerophosphoethanolamine acyltransferase | 0.0018 | 0.0146 | 0.301 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0064 | 0.102 | 0.4617 |
| Onchocerca volvulus | 0.0018 | 0.0144 | 0.5534 | |
| Entamoeba histolytica | acyl-CoA synthetase, putative | 0.0024 | 0.026 | 0.236 |
| Schistosoma mansoni | regulator of G protein signaling 3 rgs3 | 0.0019 | 0.0174 | 0.0786 |
| Mycobacterium ulcerans | long-chain-fatty-acid-CoA ligase | 0.0024 | 0.026 | 0.7086 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0039 | 0.0551 | 0.1973 |
| Brugia malayi | TAR-binding protein | 0.0064 | 0.102 | 0.4617 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0064 | 0.102 | 0.4617 |
| Echinococcus granulosus | lysyl tRNA synthetase | 0.0028 | 0.0343 | 0.0493 |
| Echinococcus granulosus | synaptic vesicle 2 protein | 0.0018 | 0.0144 | 0.0207 |
| Echinococcus multilocularis | glutamyl tRNA synthetase cytoplasmic | 0.0038 | 0.0527 | 0.0758 |
| Giardia lamblia | Lysyl-tRNA synthetase | 0.0028 | 0.0343 | 0.5182 |
| Echinococcus multilocularis | Ataxin 2, N terminal,domain containing protein | 0.0011 | 0.0023 | 0.0033 |
| Plasmodium vivax | hexose transporter | 0.0126 | 0.2208 | 0.2094 |
| Mycobacterium ulcerans | acyl-CoA synthetase | 0.0024 | 0.026 | 0.7086 |
| Trypanosoma cruzi | PAB1-binding protein , putative | 0.0025 | 0.0289 | 0.2888 |
| Schistosoma mansoni | sugar transporter | 0.0018 | 0.0144 | 0.0653 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0022 | 0.0219 | 0.0994 |
| Schistosoma mansoni | glucose transport protein | 0.0126 | 0.2208 | 1 |
| Plasmodium falciparum | calcium-dependent protein kinase 4 | 0.0039 | 0.0542 | 0.0404 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0064 | 0.102 | 0.4617 |
| Toxoplasma gondii | protein kinase, putative | 0.0357 | 0.6592 | 1 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0551 | 0.8107 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0144 | 0.0653 |
| Echinococcus multilocularis | solute carrier family 22 | 0.0018 | 0.0144 | 0.0207 |
| Loa Loa (eye worm) | AGC/GRK/GRK protein kinase | 0.0022 | 0.0219 | 0.0994 |
| Loa Loa (eye worm) | hypothetical protein | 0.0019 | 0.0174 | 0.0786 |
| Plasmodium falciparum | hexose transporter | 0.0126 | 0.2208 | 0.2094 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.0025 | 0.0289 | 0.0147 |
| Echinococcus granulosus | regulator of G protein signaling 3 | 0.0019 | 0.0174 | 0.025 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0144 | 0.0653 |
| Toxoplasma gondii | LsmAD domain-containing protein | 0.0025 | 0.0289 | 0.0225 |
| Mycobacterium ulcerans | lysyl-tRNA synthetase | 0.0028 | 0.0343 | 1 |
| Echinococcus multilocularis | calcium dependent protein kinase | 0.0036 | 0.0496 | 0.0714 |
| Loa Loa (eye worm) | PXA domain-containing protein | 0.0019 | 0.0174 | 0.0786 |
| Echinococcus granulosus | Sugar transporter ERD6 protein | 0.0018 | 0.0144 | 0.0207 |
| Onchocerca volvulus | 0.0018 | 0.0144 | 0.5534 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0024 | 0.026 | 0.118 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0551 | 0.8107 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0144 | 0.0653 |
| Echinococcus granulosus | calcium:calmodulin dependent protein kinase type 1 | 0.0039 | 0.0542 | 0.0779 |
| Echinococcus multilocularis | expressed protein | 0.0376 | 0.6955 | 1 |
| Echinococcus granulosus | tar DNA binding protein | 0.0064 | 0.102 | 0.1466 |
| Trypanosoma cruzi | hexose transporter, putative | 0.0021 | 0.0214 | 0.1383 |
| Brugia malayi | lysyl-tRNA synthetase | 0.0028 | 0.0343 | 0.1551 |
| Brugia malayi | Major Facilitator Superfamily protein | 0.0018 | 0.0144 | 0.0653 |
| Loa Loa (eye worm) | bifunctional aminoacyl-tRNA synthetase | 0.0016 | 0.0102 | 0.0463 |
| Mycobacterium leprae | Possible lysyl-tRNA synthetase 2 LysX | 0.0028 | 0.0343 | 0.3079 |
| Giardia lamblia | Prolyl-tRNA synthetase | 0.0038 | 0.0527 | 1 |
| Echinococcus granulosus | solute carrier family 22 | 0.0018 | 0.0144 | 0.0207 |
| Echinococcus multilocularis | lysyl tRNA synthetase | 0.0028 | 0.0343 | 0.0493 |
| Schistosoma mansoni | sugar transporter | 0.0018 | 0.0144 | 0.0653 |
| Brugia malayi | A-kinase anchor protein 10, precursor | 0.0019 | 0.0174 | 0.0786 |
| Plasmodium falciparum | calcium-dependent protein kinase 3 | 0.0039 | 0.0542 | 0.0404 |
| Brugia malayi | Major Facilitator Superfamily protein | 0.0018 | 0.0144 | 0.0653 |
| Trichomonas vaginalis | lysyl-tRNA synthetase, putative | 0.0028 | 0.0343 | 0.0961 |
| Echinococcus granulosus | glutamyl tRNA synthetase cytoplasmic | 0.0038 | 0.0527 | 0.0758 |
| Onchocerca volvulus | 0.0024 | 0.026 | 1 | |
| Leishmania major | glucose transporter/membrane transporter D2, putative | 0.0039 | 0.0551 | 0.8107 |
| Trypanosoma brucei | calcium/calmodulin-dependent protein kinase, putative | 0.0039 | 0.0542 | 0.7919 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0146 | 0.066 |
| Trypanosoma brucei | THT1 - hexose transporter, putative | 0.0039 | 0.0551 | 0.8107 |
| Echinococcus granulosus | solute carrier family 22 | 0.0018 | 0.0144 | 0.0207 |
| Echinococcus multilocularis | regulator of G protein signaling 7 | 0.0019 | 0.0174 | 0.025 |
| Echinococcus granulosus | axis inhibition protein axin | 0.0019 | 0.0174 | 0.025 |
| Trichomonas vaginalis | lysyl-tRNA synthetase, putative | 0.0025 | 0.0276 | 0.0641 |
| Leishmania major | hypothetical protein, conserved | 0.0025 | 0.0289 | 0.2888 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0022 | 0.0219 | 0.0994 |
| Echinococcus multilocularis | solute carrier family 2 facilitated glucose | 0.0126 | 0.2208 | 0.3175 |
| Trypanosoma brucei | glucose transporter 2A | 0.0039 | 0.0551 | 0.8107 |
| Entamoeba histolytica | protein kinase, putative | 0.0039 | 0.0542 | 1 |
| Mycobacterium ulcerans | long-chain fatty-acid CoA ligase | 0.0024 | 0.026 | 0.7086 |
| Schistosoma mansoni | regulator of G protein signaling | 0.0019 | 0.0174 | 0.0786 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0144 | 0.0653 |
| Trypanosoma cruzi | PAB1-binding protein , putative | 0.0025 | 0.0289 | 0.2888 |
| Schistosoma mansoni | hypothetical protein | 0.0011 | 0.0023 | 0.0104 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0146 | 0.066 |
| Schistosoma mansoni | protein kinase | 0.0039 | 0.0542 | 0.2454 |
| Onchocerca volvulus | 0.0018 | 0.0144 | 0.5534 | |
| Leishmania major | prolyl-tRNA synthetase, putative,bifunctional aminoacyl-tRNA synthetase, putative | 0.0044 | 0.0646 | 1 |
| Mycobacterium tuberculosis | Lysyl-tRNA synthetase 2 LysX | 0.0024 | 0.0262 | 1 |
| Echinococcus multilocularis | solute carrier family 22 | 0.0018 | 0.0144 | 0.0207 |
| Echinococcus multilocularis | axis inhibition protein axin | 0.0019 | 0.0174 | 0.025 |
| Brugia malayi | hypothetical protein | 0.0019 | 0.0174 | 0.0786 |
| Onchocerca volvulus | 0.0018 | 0.0144 | 0.5534 | |
| Trypanosoma cruzi | hexose transporter, putative | 0.0039 | 0.0551 | 0.8107 |
| Plasmodium falciparum | lysine--tRNA ligase | 0.0028 | 0.0343 | 0.0201 |
| Mycobacterium ulcerans | fatty-acid-CoA ligase | 0.0018 | 0.0146 | 0.301 |
| Echinococcus granulosus | calcium dependent protein kinase | 0.0036 | 0.0496 | 0.0714 |
| Echinococcus granulosus | Ataxin 2 N terminaldomain containing protein | 0.0011 | 0.0023 | 0.0033 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0144 | 0.0653 |
| Onchocerca volvulus | Putative transporter | 0.0018 | 0.0144 | 0.5534 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0064 | 0.102 | 0.4617 |
| Echinococcus granulosus | regulator of G protein signaling 7 | 0.0019 | 0.0174 | 0.025 |
| Onchocerca volvulus | 0.0018 | 0.0144 | 0.5534 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0019 | 0.0174 | 0.0786 |
| Loa Loa (eye worm) | AGC/GRK/BARK protein kinase | 0.0022 | 0.0219 | 0.0994 |
| Brugia malayi | Bifunctional aminoacyl-tRNA synthetase | 0.0038 | 0.0527 | 0.2387 |
| Leishmania major | prolyl-tRNA synthetase, putative,bifunctional aminoacyl-tRNA synthetase, putative | 0.0044 | 0.0646 | 1 |
| Brugia malayi | Sugar transporter family protein | 0.0018 | 0.0144 | 0.0653 |
| Treponema pallidum | prolyl-tRNA synthetase | 0.0013 | 0.0061 | 0.5 |
| Schistosoma mansoni | regulator of G protein signaling | 0.0019 | 0.0174 | 0.0786 |
| Onchocerca volvulus | 0.0018 | 0.0144 | 0.5534 | |
| Trichomonas vaginalis | prolyl-tRNA synthetase, putative | 0.0038 | 0.0527 | 0.1855 |
| Loa Loa (eye worm) | hypothetical protein | 0.0019 | 0.0174 | 0.0786 |
| Echinococcus granulosus | calcium:calmodulin dependent protein kinase type | 0.0039 | 0.0542 | 0.0779 |
| Trichomonas vaginalis | sugar transporter, putative | 0.0039 | 0.0551 | 0.1973 |
| Schistosoma mansoni | regulator of G protein signaling | 0.0019 | 0.0174 | 0.0786 |
| Echinococcus granulosus | calcium:calmodulin dependent protein kinase type | 0.0039 | 0.0542 | 0.0779 |
| Schistosoma mansoni | regulator of G protein signaling | 0.0019 | 0.0174 | 0.0786 |
| Loa Loa (eye worm) | hypothetical protein | 0.0025 | 0.0289 | 0.131 |
| Toxoplasma gondii | lysine-tRNA ligase | 0.0028 | 0.0343 | 0.0308 |
| Plasmodium falciparum | acyl-CoA synthetase | 0.0018 | 0.0146 | 0.0002 |
| Mycobacterium ulcerans | hypothetical protein | 0.0024 | 0.026 | 0.7086 |
| Mycobacterium ulcerans | acyl-CoA synthetase | 0.0024 | 0.026 | 0.7086 |
| Toxoplasma gondii | facilitative glucose transporter GT1 | 0.0126 | 0.2208 | 0.3201 |
| Trypanosoma cruzi | prolyl-tRNA synthetase, putative | 0.0044 | 0.0646 | 1 |
| Loa Loa (eye worm) | calcium/calmodulin-dependent protein kinase ID | 0.0039 | 0.0542 | 0.2454 |
| Mycobacterium ulcerans | integral membrane transport protein | 0.0018 | 0.0144 | 0.2954 |
| Entamoeba histolytica | prolyl-tRNA synthetase, putative | 0.0038 | 0.0527 | 0.9596 |
| Trichomonas vaginalis | glucose transporter, putative | 0.0039 | 0.0551 | 0.1973 |
| Echinococcus granulosus | beta-adrenergic receptor kinase | 0.0022 | 0.0219 | 0.0316 |
| Leishmania major | 4-coumarate:coa ligase-like protein | 0.0024 | 0.026 | 0.2316 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0019 | 0.0174 | 0.0142 |
| Trichomonas vaginalis | sugar transporter, putative | 0.0039 | 0.0551 | 0.1973 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0146 | 0.066 |
| Brugia malayi | PXA domain containing protein | 0.0019 | 0.0174 | 0.0786 |
| Echinococcus granulosus | solute carrier family 22 | 0.0018 | 0.0144 | 0.0207 |
| Mycobacterium tuberculosis | Probable conserved integral membrane transport protein | 0.0018 | 0.0144 | 0.1261 |
| Leishmania major | 4-coumarate:coa ligase-like protein | 0.0024 | 0.026 | 0.2316 |
| Wolbachia endosymbiont of Brugia malayi | major facilitator superfamily permease | 0.0018 | 0.0144 | 0.5 |
| Chlamydia trachomatis | lysine--tRNA ligase | 0.0028 | 0.0343 | 1 |
| Echinococcus multilocularis | synaptic vesicle 2 protein | 0.0018 | 0.0144 | 0.0207 |
| Onchocerca volvulus | 0.0018 | 0.0144 | 0.5534 | |
| Plasmodium vivax | calcium-dependent protein kinase 3, putative | 0.0039 | 0.0542 | 0.0404 |
| Brugia malayi | major facilitator superfamily protein | 0.0018 | 0.0144 | 0.0653 |
| Brugia malayi | hypothetical protein | 0.0018 | 0.0144 | 0.0653 |
| Entamoeba histolytica | acyl-CoA synthetase, putative | 0.0024 | 0.026 | 0.236 |
| Echinococcus multilocularis | Sugar transporter ERD6 protein | 0.0018 | 0.0144 | 0.0207 |
| Trypanosoma cruzi | hexose transporter | 0.0039 | 0.0551 | 0.8107 |
| Plasmodium falciparum | proline--tRNA ligase | 0.0044 | 0.0646 | 0.051 |
| Toxoplasma gondii | cell-cycle-associated protein kinase MAPK, putative | 0.0204 | 0.3687 | 0.5495 |
| Onchocerca volvulus | 0.0018 | 0.0144 | 0.5534 | |
| Loa Loa (eye worm) | major facilitator superfamily transporter | 0.0018 | 0.0144 | 0.0653 |
| Echinococcus multilocularis | solute carrier family 2, facilitated glucose | 0.0126 | 0.2208 | 0.3175 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0144 | 0.0653 |
| Mycobacterium ulcerans | fusion protein of transposase for IS2606 and sialic acid-transport integral membrane protein NanT | 0.0018 | 0.0144 | 0.2954 |
| Echinococcus granulosus | solute carrier family 2 facilitated glucose | 0.0126 | 0.2208 | 0.3175 |
| Schistosoma mansoni | sugar transporter | 0.0018 | 0.0144 | 0.0653 |
| Loa Loa (eye worm) | hypothetical protein | 0.0038 | 0.0527 | 0.2387 |
| Trypanosoma cruzi | prolyl-tRNA synthetase, putative | 0.0044 | 0.0646 | 1 |
| Brugia malayi | AMP-binding enzyme family protein | 0.0024 | 0.026 | 0.118 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0144 | 0.0653 |
| Mycobacterium leprae | Probable prolyl tRNA synthetase ProS | 0.0038 | 0.0527 | 1 |
| Toxoplasma gondii | calcium-dependent protein kinase CDPK2A | 0.0039 | 0.0542 | 0.0617 |
| Brugia malayi | Regulator of G protein signaling domain containing protein | 0.0019 | 0.0174 | 0.0786 |
| Mycobacterium tuberculosis | Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) | 0.0024 | 0.026 | 0.9908 |
| Brugia malayi | hypothetical protein | 0.0018 | 0.0144 | 0.0653 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0064 | 0.102 | 0.1466 |
| Brugia malayi | Regulator of G protein signaling domain containing protein | 0.0019 | 0.0174 | 0.0786 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0144 | 0.0653 |
| Mycobacterium ulcerans | acyl-CoA synthetase | 0.0024 | 0.026 | 0.7086 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0019 | 0.0174 | 0.0142 |
| Trypanosoma brucei | lysyl-tRNA synthetase, putative | 0.0028 | 0.0343 | 0.395 |
| Echinococcus multilocularis | solute carrier family 2 facilitated glucose | 0.0126 | 0.2208 | 0.3175 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0146 | 0.066 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0551 | 0.8107 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0551 | 0.8107 |
| Trypanosoma cruzi | hexose transporter, putative | 0.0039 | 0.0551 | 0.8107 |
| Leishmania major | glucose transporter, lmgt2 | 0.0039 | 0.0551 | 0.8107 |
| Brugia malayi | Calcium/calmodulin-dependent protein kinase type II alpha chain | 0.0039 | 0.0542 | 0.2454 |
| Leishmania major | glucose transporter, lmgt1 | 0.0039 | 0.0551 | 0.8107 |
| Brugia malayi | RNA binding protein | 0.0064 | 0.102 | 0.4617 |
| Toxoplasma gondii | calcium-dependent protein kinase CDPK3 | 0.0039 | 0.0542 | 0.0617 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0039 | 0.0542 | 0.2454 |
| Trypanosoma cruzi | hexose transporter, putative | 0.0039 | 0.0551 | 0.8107 |
| Schistosoma mansoni | glutamyl-tRNA synthetase cytoplasmic (glutamate--tRNA ligase) (glurs) | 0.0038 | 0.0527 | 0.2387 |
| Mycobacterium ulcerans | sugar-transport integral membrane protein SugI | 0.0018 | 0.0144 | 0.2954 |
| Onchocerca volvulus | 0.0018 | 0.0144 | 0.5534 | |
| Onchocerca volvulus | 0.0018 | 0.0144 | 0.5534 | |
| Schistosoma mansoni | tar DNA-binding protein | 0.0064 | 0.102 | 0.4617 |
| Loa Loa (eye worm) | RGS-3 protein | 0.0019 | 0.0174 | 0.0786 |
| Mycobacterium ulcerans | sugar transporter | 0.0018 | 0.0144 | 0.2954 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0126 | 0.2208 | 1 |
| Echinococcus multilocularis | solute carrier family 2 facilitated glucose | 0.0126 | 0.2208 | 0.3175 |
| Schistosoma mansoni | nuclear transcription factor X-box binding 1 (nfx1) | 0.0018 | 0.0144 | 0.0653 |
| Loa Loa (eye worm) | RNA binding protein | 0.0064 | 0.102 | 0.4617 |
| Trichomonas vaginalis | sugar transporter, putative | 0.0039 | 0.0551 | 0.1973 |
| Echinococcus multilocularis | regulator of G protein signaling 3 | 0.0019 | 0.0174 | 0.025 |
| Loa Loa (eye worm) | hypothetical protein | 0.0019 | 0.0174 | 0.0786 |
| Plasmodium vivax | proline--tRNA ligase, putative | 0.0044 | 0.0646 | 0.051 |
| Loa Loa (eye worm) | hypothetical protein | 0.0039 | 0.0542 | 0.2454 |
| Trypanosoma brucei | bifunctional aminoacyl-tRNA synthetase, putative | 0.0044 | 0.0646 | 1 |
| Plasmodium vivax | mitogen-activated protein kinase 2, putative | 0.0204 | 0.3687 | 0.3595 |
| Echinococcus granulosus | expressed protein | 0.0376 | 0.6955 | 1 |
| Echinococcus multilocularis | solute carrier family 22 | 0.0018 | 0.0144 | 0.0207 |
| Brugia malayi | Cam kinase protein 1 | 0.0039 | 0.0542 | 0.2454 |
| Loa Loa (eye worm) | sugar transporter | 0.0126 | 0.2208 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0039 | 0.0551 | 0.1973 |
| Brugia malayi | Probable G protein-coupled receptor kinase F19C6.1, putative | 0.0022 | 0.0219 | 0.0994 |
| Onchocerca volvulus | 0.0018 | 0.0144 | 0.5534 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0144 | 0.0653 |
| Mycobacterium tuberculosis | Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) | 0.0018 | 0.0146 | 0.1377 |
| Brugia malayi | regulator of G-protein signaling egl-10 | 0.0019 | 0.0174 | 0.0786 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0064 | 0.102 | 0.4617 |
| Loa Loa (eye worm) | hypothetical protein | 0.0028 | 0.0343 | 0.1551 |
| Schistosoma mansoni | lysyl-tRNA synthetase | 0.0028 | 0.0343 | 0.1551 |
| Echinococcus granulosus | solute carrier family 2 facilitated glucose | 0.0126 | 0.2208 | 0.3175 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0551 | 0.8107 |
| Echinococcus multilocularis | axis inhibition protein axin | 0.0019 | 0.0174 | 0.025 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0019 | 0.0174 | 0.0142 |
| Trypanosoma cruzi | lysyl-tRNA synthetase, putative | 0.0028 | 0.0343 | 0.395 |
| Leishmania major | glucose transporter, lmgt3 | 0.0039 | 0.0551 | 0.8107 |
| Toxoplasma gondii | calcium-dependent protein kinase CDPK2B | 0.0039 | 0.0542 | 0.0617 |
| Mycobacterium leprae | Probable lysyl-tRNA synthase LysS (lysine--tRNA ligase 1) (LysRS 1) (lysine translase) | 0.0024 | 0.0262 | 0.0046 |
| Brugia malayi | hypothetical protein | 0.0018 | 0.0144 | 0.0653 |
| Schistosoma mansoni | hypothetical protein | 0.0126 | 0.2208 | 1 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0551 | 0.8107 |
| Plasmodium falciparum | calcium-dependent protein kinase 2 | 0.0039 | 0.0542 | 0.0404 |
| Brugia malayi | hypothetical protein | 0.0016 | 0.0118 | 0.0535 |
| Brugia malayi | hypothetical protein | 0.0025 | 0.0289 | 0.131 |
| Echinococcus granulosus | regulator of G protein signaling 3 | 0.0019 | 0.0174 | 0.025 |
| Echinococcus granulosus | solute carrier family 22 | 0.0018 | 0.0144 | 0.0207 |
| Trypanosoma brucei | THT1 - hexose transporter, putative | 0.0039 | 0.0551 | 0.8107 |
| Loa Loa (eye worm) | hypothetical protein | 0.0038 | 0.0527 | 0.2387 |
| Schistosoma mansoni | regulator of G protein signaling | 0.0019 | 0.0174 | 0.0786 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0019 | 0.0174 | 0.0142 |
| Plasmodium vivax | ataxin-2 like protein, putative | 0.0025 | 0.0289 | 0.0147 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| CC50 (functional) | > 100 uM | Huh7 cytotoxicity for Pf inhibitors | Novartis-GNF Malaria Box. | No reference |
| CC50 | > 100 uM | NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7) | ChEMBL. | 18579783 |
| EC50 (functional) | = 205 nM | MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). | ChEMBL. | No reference |
| EC50 (functional) | = 436 nM | MMV: Inhibition of Plasmodium falciparum K1 (EC50). | ChEMBL. | No reference |
| EC50 (functional) | = 0.02674 uM | W2 Pf proliferation inhibition | Novartis-GNF Malaria Box. | No reference |
| EC50 (functional) | = 0.02674 uM | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay | ChEMBL. | 18579783 |
| EC50 (functional) | = 0.1031 uM | PF proliferation inhibition 3D7 | Novartis-GNF Malaria Box. | No reference |
| EC50 (functional) | = 0.1031 uM | NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay | ChEMBL. | 18579783 |
| Growth Inhibition (functional) | = 25.5006 % | MMV: Measure of pLDH activity as indication of parasite viability. Gametocytogenesis of 3D7 Plasmodium falciparum strain was induced in vitro and asexual parasites were depleted with N-acetylglucosamine. Gametocytes were treated with dihydroartemisinin, epoxomicin, methylene blue, primaquine, puromycin or chloroquine in 96-well plates and the pLDH activity was evaluated using a modified Makler protocol. Mosquito infectivity was measured by the standard membrane feeding assay. | ChEMBL. | No reference |
| IC50 (functional) | = 44.95 nM | MMV: P. falciparum NF54 functionally mature Stage V gametocytes were incubated for 24 hr in the presence of the test compounds. Gamete formation was then triggered by addition of 2uM xantheurenic acid and temperature decrease to ~20C. Male gamete exflagellation was recorded and analysed by automated microscopy after 20 min. All compounds were tested in 4 independent experiments and data presented here is the mean. IC50s determined for selected compounds. | ChEMBL. | No reference |
| IC50 (functional) | > 12000 nM | ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro | ChEMBL. | No reference |
| IC50 (functional) | > 12000 nM | ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro | ChEMBL. | No reference |
| IC50 (functional) | > 12000 nM | ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro | ChEMBL. | No reference |
| IC50 (functional) | > 50000 nM | MMV: P. falciparum NF54 functionally mature Stage V gametocytes were incubated for 24 hr in the presence of the test compounds. Gamete formation was then triggered by addition of 2uM xantheurenic acid and temperature decrease to ~20C. Female gamete formation was recorded 24 hr later by automated microscopy detection of surface labelling of female gametes with a Cy3-conjugated antibody reactive to Pfs25. All compounds were tested in 4 independent experiments and data presented here is the mean. IC50s determined for selected compounds. | ChEMBL. | No reference |
| IC50 (functional) | = 0.0421 uM | NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells by immuno-fluorescence, and median schizont size at 10uM compound concentration | ChEMBL. | 22096101 |
| IC50 (functional) | = 0.085 uM | MMV: Modified 3H-Hyoxanthine uptake assay; 1% O2, 5% CO2 in N2. | ChEMBL. | No reference |
| IC50 (functional) | = 0.345 uM | MMV: 3H-Hyoxanthine uptake assay; 5% O2, 5% CO2 in N2. | ChEMBL. | No reference |
| IC50 (functional) | > 1 uM | MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours. | ChEMBL. | No reference |
| IC50 (functional) | > 1 uM | MMV: CDPK1 Protein kinase inhibition assay using recombinant PfCDPK1, syntide 2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. | ChEMBL. | No reference |
| IC50 (functional) | > 1 uM | MMV: PK6 Protein kinase inhibition assay using recombinant PfPK6, Myelin Basic Protein (MBP) substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1.5 uM ATP, 5 mM MnCl2, and 15 ug/ml PK6 in a buffer of 100 mM Tris-HCl (pH 7.5). 50 ug/mL MBP was provided as the substrate; 10 uM staurosporine was used as a control inhibitor. Incubation time was 3 hours and 40 minutes.The catalytic activity of each kinase was considered proportional to ATP consumed, as determined from measurements of residual [ATP] with the luciferase-based reagent Kinase-Glo (Promega) following incubation. Luminescence (proportional to residual [ATP]) was measured on the plate readers FLx800 (BioTek Instruments, Winooski, VT, USA) and MicroBeta2. | ChEMBL. | No reference |
| IC50 (functional) | > 1 uM | MMV: CDPK4 Protein kinase inhibition assay using recombinant PfCDPK4, syntide2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. | ChEMBL. | No reference |
| IC50 (functional) | > 1 uM | MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor. Incubation time was 3 hours. | ChEMBL. | No reference |
| IC50 (functional) | > 2.5 uM | MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition. | ChEMBL. | No reference |
| IC50 (functional) | > 2.5 uM | MMV: KRS recombinant Plasmodium falciparum Lysyl-tRNA-synthetase, assay with yeast tRNA, ATP, and lysine and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition. | ChEMBL. | No reference |
| IC50 (functional) | > 30 uM | MMV: Primary screening was performed with each compound at a 30 uM final concentration and in triplicate in sealed 96-well polystyrene microtiter plates. Parasite inocula (100 ul) comprising 20000 parasites/ml were added to each well and grown at 37 degrees C in a humidified atmosphere of 5% CO2 for 72 h. Positive controls consisted of metronidazole at 1 mg/ml. The growth of E. histolytica trophozoites in each well was determined microscopically by measuring the diameters of the confluent cells in drug-containing wells relative to those in the nega- tive-control wells. | ChEMBL. | No reference |
| IC50 (functional) | > 30 uM | MMV: A total of 100ul of inoculum was added to each well (parasite/cell ratio, ~10:1; final volume, 200 ul). Six hours after inoculation, nonadherent parasites were removed, and 100 ul of complete DMEM (1% penicillin-streptomycin, 3% FBS) supplemented with inhibitors at different concentrations (2-fold serial dilutions starting from 30 uM) was added to all except the negative-control wells. Positive controls, consisting of pyrimethamine (PYR) and sulfadiazine (SDZ) (20-mg/ml stocks in DMSO), were tested at a 2mg/ml final concentration. Each test was performed in triplicate. | ChEMBL. | No reference |
| IC50 (functional) | > 32 uM | MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. | ChEMBL. | No reference |
| IC50 | > 32 uM | MMV: Cytotoxicity against human fibroblasts (MRC-5) cells. | ChEMBL. | No reference |
| IC50 (functional) | > 32 uM | MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). | ChEMBL. | No reference |
| IC50 (functional) | > 32 uM | MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). | ChEMBL. | No reference |
| IC50 (functional) | > 32 uM | MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). | ChEMBL. | No reference |
| IFI promiscuity index | = 0.04688 | IFI promiscuity index | Novartis-GNF Malaria Box. | No reference |
| Inhibition (functional) | = -14.9922481213751 % | MMV: P. falciparum NF54 functionally mature Stage V gametocytes were incubated for 24 hr in the presence of the test compounds. Gamete formation was then triggered by addition of 2uM xantheurenic acid and temperature decrease to ~20C. Female gamete formation was recorded 24 hr later by automated microscopy detection of surface labelling of female gametes with a Cy3-conjugated antibody reactive to Pfs25. All compounds were tested in 4 independent experiments and data presented here is the mean. | ChEMBL. | No reference |
| Inhibition (functional) | = 3 % | MMV: Malaria Box compounds were tested for inhibition of the human ether a go-go related gene (hERG), Kv11.1 channel, using IonWorks 384-well patch clamp electrophysiology at 1.1uM (3 independent assay plates up to 12 cells per concentration). | ChEMBL. | No reference |
| Inhibition (functional) | = 11.9 % | MMV: Screen against Mtb, single point, non replicating, at 25uM | ChEMBL. | No reference |
| Inhibition (functional) | = 14.8 % | MMV: Screen against Mtb, single point, replicating, at 25uM | ChEMBL. | No reference |
| Inhibition (functional) | = 20.5210572874425 % | MMV: P. berghei-infected blood was withdrawn from mice by cardiac pucture before being immediately added to ookinete culture medium containing test compounds. 26 hr later, GFP-positive ookinetes were identified and counted by automated microscopy. All compounds were tested in 4 independent experiments and data presented here is the mean. | ChEMBL. | No reference |
| Inhibition (functional) | = 20.521057287442517 % | MMV: P. berghei-infected blood was withdrawn from mice by cardiac pucture before being immediately added to ookinete culture medium containing test compounds. 26 hr later, GFP-positive ookinetes were identified and counted by automated microscopy. All compounds were tested in 4 independent experiments and data presented here is the mean. | ChEMBL. | No reference |
| Inhibition (functional) | = 34 % | MMV: Malaria Box compounds were tested for inhibition of the human ether a go-go related gene (hERG), Kv11.1 channel, using IonWorks 384-well patch clamp electrophysiology at 11.1uM (3 independent assay plates up to 12 cells per concentration). | ChEMBL. | No reference |
| Inhibition (functional) | = 43.55563686555887 % | MMV: Cryptosporidium parvum oocysts (Iowa Strain) were prepared for use by treatment with 10 mM HCl (37 degrees C, 10 min) followed by 2 mM sodium taurocholate in phosphate-buffered saline (PBS) with Ca2+ and Mg2+ (16 degrees C, 10 min) in order to stimulate excystation. The high-throughput screen was carried out by inoculating >90% confluent human ileocecal adenocarcinoma (HCT-8) cells (ATCC) with ~5.5 x 10^3 primed oocysts per well. Experimental compounds or DMSO (vehicle) were added three hours after infection, and cells were incubated for 48 hours. | ChEMBL. | No reference |
| Inhibition (functional) | = 43.5556368655589 % | MMV: Cryptosporidium parvum oocysts (Iowa Strain) were prepared for use by treatment with 10 mM HCl (37 degrees C, 10 min) followed by 2 mM sodium taurocholate in phosphate-buffered saline (PBS) with Ca2+ and Mg2+ (16 degrees C, 10 min) in order to stimulate excystation. The high-throughput screen was carried out by inoculating >90% confluent human ileocecal adenocarcinoma (HCT-8) cells (ATCC) with ~5.5 x 10^3 primed oocysts per well. Experimental compounds or DMSO (vehicle) were added three hours after infection, and cells were incubated for 48 hours. | ChEMBL. | No reference |
| Inhibition (functional) | = 71.2136938229631 % | MMV: P. falciparum NF54 functionally mature Stage V gametocytes were incubated for 24 hr in the presence of the test compounds. Gamete formation was then triggered by addition of 2uM xantheurenic acid and temperature decrease to ~20C. Male gamete exflagellation was recorded and analysed by automated microscopy after 20 min. All compounds were tested in 4 independent experiments and data presented here is the mean. | ChEMBL. | No reference |
| Inhibition (functional) | = 99 % | MMV: Inhibition of Plasmodium falciparum 3D7 at 5uM compound concentration. | ChEMBL. | No reference |
| IZ | = 0 mm | MMV: Selection for compounds that exhibit enhanced toxicity in combination with artemisinin. Assay utilized the disc diffusion method with the observance of a clear zone indicating inhibition of growth. Synthetic complete medium containing 3% glycerol as a carbon source (SCG) was used in each assay. 10 uL of each compound was added to a paper disc which was placed on SCG and SCG+Artemisinin (0.2 uM) plates seeded with 10e6 yeast cells (WC081 strain: Mat a, leu2 delta 0, lys2 delta 0, ura3 delta 0, his3 delta 1, pdr1 delta::HIS3, pdr3 delta::kanMX4, derived from BY4742, regulators of Multi-drug resistance transporters have been deleted to enhance toxicity of compounds). Plates were incubated at 30 degrees C for 5 days and clear zones were measured. Compounds that produced a larger clear zone in the presence of artemisinin was considered to have an additive interaction with artemisinin. Results are reported as diameter of clear zone on SCG+artemisinin plates - diameter of clear zone on SCG plates without artemisinin. | ChEMBL. | No reference |
| Ratio (functional) | = 0.75 | MMV: Compounds (1uM) were screened in a 72hr growth assay monitored by flow cytometry both in the presence and absence of supplemental isopentenyl pyrophosphate (IPP) 200uM. Compounds which fail to show anti-malarial activity when chemically rescued by IPP are therefore specific to the apicoplast. The values are expressed as the ratio of the corresponding activity with and without IPP, respectively. | ChEMBL. | No reference |
| Relative Growth (functional) | = -0.9835 | MMV: Growth assays were conducted using the prototrophic S. cerevisiae strain JHY222. Each MMV compound (0.1 mM) was tested in minimal media containing ethanol and glycerol as carbon sources (Yeast Nitrogen Base, Ethanol, Glycerol; YNBEG). The growth rate in the presence of each MMV compound was calculated as follows: (i) the first 10 OD readings were averaged and subtracted from all OD readings of the corresponding curve to set the baseline of the growth curve to zero, and (ii) the area under the curve (AUC) was then calculated as the sum of all OD readings. AUC was calculated following 180 OD readings, corresponding to roughly 45 h of growth. A relative growth value was calculated as follows: AUC(DRUG) - AUC(DMSO)/AUC(DMSO); where AUC(DMSO) represents growth measured in a DMSO control well that was on the same microtiter plate of the drug-treated culture. A relative growth value near zero means the compound had little or no effect on growth, whereas a value near -1 means the compound strongly or completely inhibited growth. | ChEMBL. | No reference |
| Relative Growth (functional) | = -0.8912 | MMV: Growth assays were conducted using the prototrophic S. cerevisiae strain JHY222. Each MMV compound (0.1 mM) was tested in minimal media containing dextrose as a carbon source (Yeast Nitrogen Base, Dextrose; YNBD). The growth rate in the presence of each MMV compound was calculated as follows: (i) the first 10 OD readings were averaged and subtracted from all OD readings of the corresponding curve to set the baseline of the growth curve to zero, and (ii) the area under the curve (AUC) was then calculated as the sum of all OD readings. AUC was calculated following 80 OD readings, corresponding to roughly 20 h of growth. A relative growth value was calculated as follows: AUC(DRUG) - AUC(DMSO)/AUC(DMSO); where AUC(DMSO) represents growth measured in a DMSO control well that was on the same microtiter plate of the drug-treated culture. A relative growth value near zero means the compound had little or no effect on growth, whereas a value near -1 means the compound strongly or completely inhibited growth. | ChEMBL. | No reference |
| Relative Growth (functional) | = -0.6378 | MMV: Growth assays were conducted using the prototrophic S. cerevisiae strain JHY222. Each MMV compound (0.1 mM) was tested in rich media containing dextrose as a carbon source (Yeast Extract, Peptone, Dextrose; YPD). The growth rate in the presence of each MMV compound was calculated as follows: (i) the first 10 OD readings were averaged and subtracted from all OD readings of the corresponding curve to set the baseline of the growth curve to zero, and (ii) the area under the curve (AUC) was then calculated as the sum of all OD readings. AUC was calculated following 80 OD readings corresponding to roughly 20 h of growth. A relative growth value was calculated as follows: AUC(DRUG) - AUC(DMSO)/AUC(DMSO); where AUC(DMSO) represents growth measured in a DMSO control well that was on the same microtiter plate of the drug-treated culture. A relative growth value near zero means the compound had little or no effect on growth, whereas a value near -1 means the compound strongly or completely inhibited growth. | ChEMBL. | No reference |
| Schizont size (functional) | = 23.69 um | NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells by immuno-fluorescence, and median schizont size at 10uM compound concentration | ChEMBL. | 22096101 |
| Toxicity (functional) | = 0 | MMV: Toxicity @ 2.5 uM to newly transformed Schistosoma mansoni somules after 48 h on a scale of 0 (none) - 4 (most) as judged visually: includes short descriptors of effects (PMID:19597541). Caffrey group UCSF. | ChEMBL. | No reference |
| Toxicity (functional) | = 0 | MMV: Toxicity @ 2.5 uM to newly transformed Schistosoma mansoni somules after 24 h on a scale of 0 (none) - 4 (most) as judged visually: includes short descriptors of effects (PMID:19597541). Caffrey group UCSF. | ChEMBL. | No reference |
| Toxicity (functional) | = 0 | MMV: Toxicity @ 2.5 uM to newly transformed Schistosoma mansoni somules after 72 h on a scale of 0 (none) - 4 (most) as judged visually: includes short descriptors of effects (PMID:19597541). Caffrey group UCSF. | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium yoelii | ChEMBL23 | 22096101 | |
| Plasmodium falciparum | ChEMBL23 | 18579783 |
Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.
Annotated phenotypes:
We have no manually annotated phenotypes for this drug.
What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by
drugs, or by genetic manipulation of cells (e.g. gene knockouts or
knockdowns) is manually curated from the literature. These
descriptions help to describe the potential of the target for drug
development. If no information is available for this gene or if the
information is incomplete, this may mean that i) the papers
containing this information either appeared after the curation
effort for this organism was carried out or they were inadvertently
missed by curators; or that ii) the curation effort for this
organism has not yet started.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
External resources for this compound
- ChEMBL: CHEMBL530973
- Search by Novartis-GNF Malaria Box
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.