Detailed information for compound 598575
Basic information
Technical information
- TDR Targets ID: 598575
- Name: N1,N3,N5-tris[1-(phenylmethyl)piperidin-4-yl] benzene-1,3,5-tricarboxamide
- MW: 726.949 | Formula: C45H54N6O3
-
H donors: 3
H acceptors: 3
LogP: 6.01
Rotable bonds: 15
Rule of 5 violations (Lipinski): 2 - SMILES: O=C(c1cc(cc(c1)C(=O)NC1CCN(CC1)Cc1ccccc1)C(=O)NC1CCN(CC1)Cc1ccccc1)NC1CCN(CC1)Cc1ccccc1
- InChi: 1S/C45H54N6O3/c52-43(46-40-16-22-49(23-17-40)31-34-10-4-1-5-11-34)37-28-38(44(53)47-41-18-24-50(25-19-41)32-35-12-6-2-7-13-35)30-39(29-37)45(54)48-42-20-26-51(27-21-42)33-36-14-8-3-9-15-36/h1-15,28-30,40-42H,16-27,31-33H2,(H,46,52)(H,47,53)(H,48,54)
- InChiKey: WJUOPSPFQSXVSK-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- N1,N3,N5-tris[1-(phenylmethyl)-4-piperidyl]benzene-1,3,5-tricarboxamide
- N1,N3,N5-tris[1-(phenylmethyl)-4-piperidinyl]benzene-1,3,5-tricarboxamide
- N1,N3,N5-tris[1-(benzyl)-4-piperidyl]benzene-1,3,5-tricarboxamide
- IVK/9311838
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) | Proline--tRNA ligase | Starlite/ChEMBL | No references |
| Plasmodium falciparum (isolate 3D7) | Calcium-dependent protein kinase 4 | 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 |
|---|---|---|---|---|
| Echinococcus multilocularis | solute carrier family 2 facilitated glucose | 0.0126 | 0.2022 | 0.7528 |
| Trypanosoma brucei | bifunctional aminoacyl-tRNA synthetase, putative | 0.0044 | 0.0523 | 1 |
| Plasmodium vivax | mitogen-activated protein kinase 2, putative | 0.0204 | 0.3443 | 0.3595 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0039 | 0.0431 | 0.1973 |
| Trichomonas vaginalis | prolyl-tRNA synthetase, putative | 0.0038 | 0.0408 | 0.1855 |
| Onchocerca volvulus | 0.0033 | 0.0312 | 0.2822 | |
| Trypanosoma cruzi | endonuclease G, putative | 0.002 | 0.0074 | 0.0695 |
| Mycobacterium ulcerans | protoporphyrinogen oxidase | 0.004 | 0.044 | 0.0402 |
| Plasmodium falciparum | calcium-dependent protein kinase 1 | 0.0039 | 0.0423 | 0.0404 |
| Loa Loa (eye worm) | CAMK/CAMK2 protein kinase | 0.0039 | 0.0422 | 0.2088 |
| Toxoplasma gondii | calcium-dependent protein kinase CDPK2B | 0.0039 | 0.0423 | 0.0617 |
| Loa Loa (eye worm) | hypothetical protein | 0.004 | 0.044 | 0.2177 |
| Schistosoma mansoni | ectonucleotide pyrophosphatase/phosphodiesterase | 0.0033 | 0.0312 | 0.103 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.004 | 0.0199 |
| Echinococcus granulosus | ectonucleotide pyrophosphatase:phosphodiesterase | 0.0033 | 0.0312 | 0.103 |
| Schistosoma mansoni | hypothetical protein | 0.0126 | 0.2022 | 0.7528 |
| Schistosoma mansoni | glucose transport protein | 0.0126 | 0.2022 | 0.7528 |
| Mycobacterium tuberculosis | Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) | 0.0523 | 0.9276 | 1 |
| Brugia malayi | endonuclease G, mitochondrial precursor | 0.002 | 0.0074 | 0.0169 |
| Plasmodium falciparum | proline--tRNA ligase | 0.0044 | 0.0523 | 0.051 |
| Toxoplasma gondii | histone lysine-specific demethylase | 0.004 | 0.044 | 0.0646 |
| Echinococcus multilocularis | lysine specific histone demethylase 1A | 0.004 | 0.044 | 0.1519 |
| Trypanosoma cruzi | hexose transporter, putative | 0.0039 | 0.0431 | 0.8107 |
| Echinococcus multilocularis | protoporphyrinogen oxidase | 0.004 | 0.044 | 0.1519 |
| Echinococcus granulosus | glutamyl tRNA synthetase cytoplasmic | 0.0038 | 0.0408 | 0.1396 |
| Schistosoma mansoni | glucose transport protein | 0.0126 | 0.2022 | 0.7528 |
| Brugia malayi | Type I phosphodiesterase / nucleotide pyrophosphatase family protein | 0.0033 | 0.0312 | 0.1369 |
| Trypanosoma brucei | endonuclease G, putative | 0.002 | 0.0074 | 0.0695 |
| Trypanosoma cruzi | UDP-galactopyranose mutase | 0.004 | 0.044 | 0.8293 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0431 | 0.8107 |
| Echinococcus multilocularis | calcium dependent protein kinase | 0.0036 | 0.0379 | 0.1285 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0431 | 0.8107 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0431 | 0.8107 |
| Leishmania major | DNA/RNA non-specific endonuclease-like protein | 0.002 | 0.0074 | 0.0695 |
| Echinococcus multilocularis | General substrate transporter | 0.0108 | 0.1698 | 0.6297 |
| Plasmodium falciparum | calcium-dependent protein kinase 5 | 0.0039 | 0.0423 | 0.0404 |
| Echinococcus multilocularis | ectonucleotide pyrophosphatase:phosphodiesterase | 0.0033 | 0.0312 | 0.103 |
| Echinococcus granulosus | General substrate transporter | 0.0108 | 0.1698 | 0.6297 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.004 | 0.0199 |
| Leishmania major | UDP-galactopyranose mutase | 0.004 | 0.044 | 0.8293 |
| Entamoeba histolytica | protein kinase, putative | 0.0039 | 0.0422 | 1 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0431 | 0.8107 |
| Trypanosoma brucei | calcium/calmodulin-dependent protein kinase, putative | 0.0039 | 0.0422 | 0.7919 |
| Echinococcus multilocularis | solute carrier family 2, facilitated glucose | 0.0126 | 0.2022 | 0.7528 |
| Mycobacterium tuberculosis | Conserved hypothetical protein | 0.004 | 0.044 | 0.0433 |
| Leishmania major | glucose transporter, lmgt2 | 0.0039 | 0.0431 | 0.8107 |
| Plasmodium falciparum | protoporphyrinogen oxidase | 0.004 | 0.044 | 0.0423 |
| Schistosoma mansoni | hypothetical protein | 0.007 | 0.1002 | 0.3652 |
| Loa Loa (eye worm) | calcium/calmodulin-dependent protein kinase ID | 0.0039 | 0.0422 | 0.2088 |
| Plasmodium falciparum | calcium-dependent protein kinase 2 | 0.0039 | 0.0423 | 0.0404 |
| Echinococcus multilocularis | calcium:calmodulin dependent protein kinase type | 0.0039 | 0.0422 | 0.1451 |
| Loa Loa (eye worm) | thrombospondin type 1 domain-containing protein | 0.007 | 0.1002 | 0.4953 |
| Trypanosoma brucei | THT1 - hexose transporter, putative | 0.0039 | 0.0431 | 0.8107 |
| Echinococcus multilocularis | solute carrier family 2 facilitated glucose | 0.0126 | 0.2022 | 0.7528 |
| Toxoplasma gondii | protein kinase, putative | 0.0357 | 0.6232 | 1 |
| Brugia malayi | SWIRM domain containing protein | 0.004 | 0.044 | 0.2018 |
| Loa Loa (eye worm) | hypothetical protein | 0.0027 | 0.0218 | 0.1077 |
| Trichomonas vaginalis | glucose transporter, putative | 0.0039 | 0.0431 | 0.1973 |
| Echinococcus multilocularis | ectonucleotide pyrophosphatase:phosphodiesterase | 0.0027 | 0.0218 | 0.0675 |
| Plasmodium vivax | hypothetical protein, conserved | 0.004 | 0.044 | 0.0423 |
| Plasmodium falciparum | mitogen-activated protein kinase 2 | 0.0204 | 0.3443 | 0.3595 |
| Plasmodium vivax | CDK-related protein kinase 6, putative | 0.0536 | 0.9504 | 1 |
| Leishmania major | prolyl-tRNA synthetase, putative,bifunctional aminoacyl-tRNA synthetase, putative | 0.0044 | 0.0523 | 1 |
| Echinococcus multilocularis | lysyl tRNA synthetase | 0.0028 | 0.0231 | 0.0724 |
| Schistosoma mansoni | amine oxidase | 0.004 | 0.044 | 0.1519 |
| Loa Loa (eye worm) | hypothetical protein | 0.0033 | 0.0312 | 0.1541 |
| Echinococcus multilocularis | glutamyl tRNA synthetase cytoplasmic | 0.0038 | 0.0408 | 0.1396 |
| Plasmodium vivax | hexose transporter | 0.0126 | 0.2022 | 0.2094 |
| Echinococcus granulosus | solute carrier family 2 facilitated glucose | 0.0126 | 0.2022 | 0.7528 |
| Toxoplasma gondii | cell-cycle-associated protein kinase MAPK, putative | 0.0204 | 0.3443 | 0.5495 |
| Toxoplasma gondii | prolyl-tRNA synthetase (ProRS) | 0.0044 | 0.0523 | 0.0779 |
| Loa Loa (eye worm) | hypothetical protein | 0.004 | 0.044 | 0.2177 |
| Echinococcus granulosus | amiloride sensitive amine oxidase | 0.0162 | 0.2673 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0031 | 0.0278 | 0.1375 |
| Brugia malayi | Thrombospondin type 1 domain containing protein | 0.007 | 0.1002 | 0.485 |
| Giardia lamblia | Lysyl-tRNA synthetase | 0.0028 | 0.0231 | 0.5182 |
| Leishmania major | glucose transporter/membrane transporter D2, putative | 0.0039 | 0.0431 | 0.8107 |
| Schistosoma mansoni | glutamyl-tRNA synthetase cytoplasmic (glutamate--tRNA ligase) (glurs) | 0.0038 | 0.0408 | 0.1396 |
| Mycobacterium ulcerans | lysyl-tRNA synthetase | 0.0028 | 0.0231 | 0.0191 |
| Toxoplasma gondii | hypothetical protein | 0.0082 | 0.121 | 0.1889 |
| Schistosoma mansoni | protein kinase | 0.0039 | 0.0422 | 0.1451 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.004 | 0.0199 |
| Plasmodium vivax | calcium-dependent protein kinase, putative | 0.0039 | 0.0423 | 0.0404 |
| Mycobacterium tuberculosis | Lysyl-tRNA synthetase 1 LysS (lysine--tRNA ligase 1) (LysRS 1) (lysine translase) | 0.0024 | 0.0153 | 0.0122 |
| Plasmodium vivax | calcium-dependent protein kinase 3, putative | 0.0039 | 0.0423 | 0.0404 |
| Echinococcus granulosus | solute carrier family 2 facilitated glucose | 0.0126 | 0.2022 | 0.7528 |
| Trichomonas vaginalis | lysyl-tRNA synthetase, putative | 0.0025 | 0.0167 | 0.0641 |
| Mycobacterium tuberculosis | Possible oxidoreductase | 0.004 | 0.044 | 0.0433 |
| Schistosoma mansoni | copper/topaquinone oxidase | 0.0162 | 0.2673 | 1 |
| Echinococcus granulosus | calcium:calmodulin dependent protein kinase type | 0.0039 | 0.0422 | 0.1451 |
| Echinococcus granulosus | Endonuclease G | 0.002 | 0.0074 | 0.0127 |
| Plasmodium vivax | hypothetical protein, conserved | 0.004 | 0.044 | 0.0423 |
| Entamoeba histolytica | protein kinase, putative | 0.0039 | 0.0422 | 1 |
| Giardia lamblia | Prolyl-tRNA synthetase | 0.0038 | 0.0408 | 1 |
| Toxoplasma gondii | facilitative glucose transporter GT1 | 0.0126 | 0.2022 | 0.3201 |
| Schistosoma mansoni | protein kinase | 0.0039 | 0.0422 | 0.1451 |
| Schistosoma mansoni | ectonucleotide pyrophosphatase/phosphodiesterase | 0.0033 | 0.0312 | 0.103 |
| Loa Loa (eye worm) | hypothetical protein | 0.004 | 0.044 | 0.2177 |
| Trichomonas vaginalis | lysyl-tRNA synthetase, putative | 0.0028 | 0.0231 | 0.0961 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.004 | 0.0199 |
| Trypanosoma cruzi | UDP-galactopyranose mutase | 0.004 | 0.044 | 0.8293 |
| Leishmania major | protein kinase, putative | 0.0039 | 0.0422 | 0.7919 |
| Echinococcus multilocularis | 0.004 | 0.044 | 0.1519 | |
| Leishmania major | prolyl-tRNA synthetase, putative,bifunctional aminoacyl-tRNA synthetase, putative | 0.0044 | 0.0523 | 1 |
| Mycobacterium leprae | Probable prolyl tRNA synthetase ProS | 0.0038 | 0.0408 | 0.8874 |
| Trypanosoma cruzi | DNA/RNA non-specific endonuclease protein-like, putative | 0.002 | 0.0074 | 0.0695 |
| Loa Loa (eye worm) | sugar transporter | 0.0018 | 0.004 | 0.0199 |
| Trypanosoma brucei | glucose transporter 1E | 0.0039 | 0.0431 | 0.8107 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.004 | 0.0199 |
| Entamoeba histolytica | prolyl-tRNA synthetase, putative | 0.0038 | 0.0408 | 0.9253 |
| Plasmodium vivax | lysine--tRNA ligase, putative | 0.0028 | 0.0231 | 0.0201 |
| Toxoplasma gondii | calcium-dependent protein kinase CDPK3 | 0.0039 | 0.0423 | 0.0617 |
| Plasmodium falciparum | protein kinase 6 | 0.0536 | 0.9504 | 1 |
| Mycobacterium ulcerans | monoamine oxidase | 0.004 | 0.044 | 0.0402 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0126 | 0.2022 | 1 |
| Brugia malayi | hypothetical protein | 0.004 | 0.044 | 0.2018 |
| Loa Loa (eye worm) | hypothetical protein | 0.004 | 0.044 | 0.2177 |
| Plasmodium vivax | calcium-dependent protein kinase 1, putative | 0.0039 | 0.0423 | 0.0404 |
| Toxoplasma gondii | DNA/RNA non-specific endonuclease | 0.002 | 0.0074 | 0.0054 |
| Echinococcus granulosus | solute carrier family 2 facilitated glucose | 0.0126 | 0.2022 | 0.7528 |
| Trichomonas vaginalis | sugar transporter, putative | 0.0039 | 0.0431 | 0.1973 |
| Trypanosoma brucei | lysyl-tRNA synthetase, putative | 0.0028 | 0.0231 | 0.395 |
| Plasmodium falciparum | lysine--tRNA ligase | 0.0028 | 0.0231 | 0.0201 |
| Loa Loa (eye worm) | hypothetical protein | 0.0033 | 0.0312 | 0.1541 |
| Loa Loa (eye worm) | hypothetical protein | 0.004 | 0.044 | 0.2177 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.004 | 0.0199 |
| Trichomonas vaginalis | sugar transporter, putative | 0.0039 | 0.0431 | 0.1973 |
| Echinococcus multilocularis | solute carrier family 2 facilitated glucose | 0.0126 | 0.2022 | 0.7528 |
| Plasmodium vivax | calcium-dependent protein kinase 4, putative | 0.0039 | 0.0423 | 0.0404 |
| Brugia malayi | Cam kinase protein 1 | 0.0039 | 0.0422 | 0.1927 |
| Plasmodium falciparum | calcium-dependent protein kinase 3 | 0.0039 | 0.0423 | 0.0404 |
| Echinococcus multilocularis | ectonucleotide pyrophosphatase:phosphodiesterase | 0.0033 | 0.0312 | 0.103 |
| Trichomonas vaginalis | glucose transporter, putative | 0.0039 | 0.0431 | 0.1973 |
| Echinococcus multilocularis | calcium:calmodulin dependent protein kinase type | 0.0039 | 0.0422 | 0.1451 |
| Echinococcus granulosus | calcium:calmodulin dependent protein kinase type 1 | 0.0039 | 0.0422 | 0.1451 |
| Schistosoma mansoni | endonuclease related | 0.002 | 0.0074 | 0.0127 |
| Trypanosoma brucei | THT1 - hexose transporter, putative | 0.0039 | 0.0431 | 0.8107 |
| Echinococcus granulosus | ectonucleotide pyrophosphatase:phosphodiesterase | 0.0033 | 0.0312 | 0.103 |
| Echinococcus multilocularis | calcium:calmodulin dependent protein kinase type | 0.0039 | 0.0422 | 0.1451 |
| Trichomonas vaginalis | sugar transporter, putative | 0.0039 | 0.0431 | 0.1973 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0431 | 0.8107 |
| Loa Loa (eye worm) | hypothetical protein | 0.0039 | 0.0422 | 0.2088 |
| Echinococcus multilocularis | ectonucleotide pyrophosphatase:phosphodiesterase | 0.0033 | 0.0312 | 0.103 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.004 | 0.0199 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0039 | 0.0422 | 0.1927 |
| Loa Loa (eye worm) | sugar transporter | 0.0126 | 0.2022 | 1 |
| Mycobacterium ulcerans | dehydrogenase | 0.004 | 0.044 | 0.0402 |
| Trypanosoma brucei | glucose transporter 2A | 0.0039 | 0.0431 | 0.8107 |
| Echinococcus granulosus | calcium:calmodulin dependent protein kinase type | 0.0039 | 0.0422 | 0.1451 |
| Echinococcus granulosus | calcium:calmodulin dependent protein kinase type | 0.0039 | 0.0422 | 0.1451 |
| Schistosoma mansoni | ectonucleotide pyrophosphatase/phosphodiesterase | 0.0033 | 0.0312 | 0.103 |
| Brugia malayi | lysyl-tRNA synthetase | 0.0028 | 0.0231 | 0.0961 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.004 | 0.0199 |
| Brugia malayi | Calcium/calmodulin-dependent protein kinase type II alpha chain | 0.0039 | 0.0422 | 0.1927 |
| Leishmania major | lysyl-tRNA synthetase, putative | 0.0028 | 0.0231 | 0.395 |
| Schistosoma mansoni | lysyl-tRNA synthetase | 0.0028 | 0.0231 | 0.0724 |
| Schistosoma mansoni | glutamyl-tRNA synthetase cytoplasmic (glutamate--tRNA ligase) (glurs) | 0.0038 | 0.0408 | 0.1396 |
| Chlamydia trachomatis | protoporphyrinogen oxidase | 0.004 | 0.044 | 1 |
| Brugia malayi | bifunctional aminoacyl-tRNA synthetase | 0.0038 | 0.0408 | 0.1855 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.004 | 0.0199 |
| Trypanosoma cruzi | DNA/RNA non-specific endonuclease protein-like, putative | 0.002 | 0.0074 | 0.0695 |
| Plasmodium falciparum | lysine-specific histone demethylase 1, putative | 0.004 | 0.044 | 0.0423 |
| Mycobacterium ulcerans | lysyl-tRNA synthetase | 0.0028 | 0.0231 | 0.0191 |
| Schistosoma mansoni | protein kinase | 0.0039 | 0.0422 | 0.1451 |
| Echinococcus granulosus | lysyl tRNA synthetase | 0.0028 | 0.0231 | 0.0724 |
| Toxoplasma gondii | lysine-tRNA ligase | 0.0028 | 0.0231 | 0.0308 |
| Echinococcus multilocularis | calcium:calmodulin dependent protein kinase type | 0.0039 | 0.0422 | 0.1451 |
| Echinococcus granulosus | ectonucleotide pyrophosphatase:phosphodiesterase | 0.0033 | 0.0312 | 0.103 |
| Echinococcus granulosus | lysine specific histone demethylase 1A | 0.004 | 0.044 | 0.1519 |
| Plasmodium vivax | lysine-specific histone demethylase 1, putative | 0.004 | 0.044 | 0.0423 |
| Echinococcus granulosus | lysine specific histone demethylase 1A | 0.004 | 0.044 | 0.1519 |
| Plasmodium falciparum | calcium-dependent protein kinase 4 | 0.0039 | 0.0423 | 0.0404 |
| Brugia malayi | Bifunctional aminoacyl-tRNA synthetase | 0.0038 | 0.0408 | 0.1855 |
| Loa Loa (eye worm) | major facilitator superfamily transporter | 0.0018 | 0.004 | 0.0199 |
| Echinococcus multilocularis | ectonucleotide pyrophosphatase:phosphodiesterase | 0.0033 | 0.0312 | 0.103 |
| Trypanosoma cruzi | hexose transporter | 0.0039 | 0.0431 | 0.8107 |
| Schistosoma mansoni | lysyl-tRNA synthetase | 0.0028 | 0.0231 | 0.0724 |
| Trypanosoma cruzi | prolyl-tRNA synthetase, putative | 0.0044 | 0.0523 | 1 |
| Trypanosoma cruzi | hexose transporter, putative | 0.0021 | 0.0107 | 0.1383 |
| Schistosoma mansoni | hypothetical protein | 0.0162 | 0.2673 | 1 |
| Onchocerca volvulus | 0.007 | 0.1002 | 1 | |
| Trypanosoma brucei | endonuclease G, putative | 0.002 | 0.0074 | 0.0695 |
| Leishmania major | glucose transporter, lmgt1 | 0.0039 | 0.0431 | 0.8107 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0039 | 0.0431 | 0.1973 |
| Trypanosoma cruzi | hexose transporter, putative | 0.0039 | 0.0431 | 0.8107 |
| Leishmania major | glucose transporter, lmgt3 | 0.0039 | 0.0431 | 0.8107 |
| Leishmania major | endonuclease G, putative | 0.002 | 0.0074 | 0.0695 |
| Mycobacterium tuberculosis | Lysyl-tRNA synthetase 2 LysX | 0.0024 | 0.0153 | 0.0122 |
| Plasmodium falciparum | hexose transporter | 0.0126 | 0.2022 | 0.2094 |
| Toxoplasma gondii | calcium-dependent protein kinase CDPK2A | 0.0039 | 0.0423 | 0.0617 |
| Mycobacterium ulcerans | flavin-containing monoamine oxidase AofH | 0.0563 | 1 | 1 |
| Echinococcus multilocularis | ectonucleotide pyrophosphatase:phosphodiesterase | 0.0033 | 0.0312 | 0.103 |
| Schistosoma mansoni | Protoporphyrinogen oxidase chloroplast/mitochondrial precursor | 0.004 | 0.044 | 0.1519 |
| Loa Loa (eye worm) | major facilitator superfamily transporter | 0.0018 | 0.004 | 0.0199 |
| Echinococcus multilocularis | amiloride sensitive amine oxidase | 0.0162 | 0.2673 | 1 |
| Mycobacterium leprae | Possible lysyl-tRNA synthetase 2 LysX | 0.0028 | 0.0231 | 0.2703 |
| Mycobacterium ulcerans | oxidoreductase | 0.004 | 0.044 | 0.0402 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.004 | 0.0199 |
| Schistosoma mansoni | Lysine-specific histone demethylase 1 | 0.004 | 0.044 | 0.1519 |
| Schistosoma mansoni | glucose transport protein | 0.0126 | 0.2022 | 0.7528 |
| Trypanosoma cruzi | lysyl-tRNA synthetase, putative | 0.0028 | 0.0231 | 0.395 |
| Echinococcus granulosus | ectonucleotide pyrophosphatase:phosphodiesterase | 0.0027 | 0.0218 | 0.0675 |
| Echinococcus granulosus | ectonucleotide | 0.0027 | 0.0218 | 0.0675 |
| Trypanosoma brucei | THT1 - hexose transporter, putative | 0.0039 | 0.0431 | 0.8107 |
| Plasmodium vivax | proline--tRNA ligase, putative | 0.0044 | 0.0523 | 0.051 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.004 | 0.0199 |
| Mycobacterium leprae | PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) | 0.004 | 0.044 | 1 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0431 | 0.8107 |
| Trypanosoma cruzi | prolyl-tRNA synthetase, putative | 0.0044 | 0.0523 | 1 |
| Schistosoma mansoni | amine oxidase | 0.004 | 0.044 | 0.1519 |
| Echinococcus granulosus | solute carrier family 2 facilitated glucose | 0.0126 | 0.2022 | 0.7528 |
| Onchocerca volvulus | 0.0033 | 0.0312 | 0.2822 | |
| Plasmodium falciparum | conserved Plasmodium protein, unknown function | 0.004 | 0.044 | 0.0423 |
| Loa Loa (eye worm) | hypothetical protein | 0.0028 | 0.0231 | 0.1141 |
| Loa Loa (eye worm) | hypothetical protein | 0.004 | 0.044 | 0.2177 |
| Plasmodium vivax | protoporphyrinogen oxidase, putative | 0.004 | 0.044 | 0.0423 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0431 | 0.8107 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.004 | 0.0199 |
| Trypanosoma brucei | endonuclease G, putative | 0.002 | 0.0074 | 0.0695 |
| Echinococcus granulosus | ectonucleotide pyrophosphatase:phosphodiesterase | 0.0033 | 0.0312 | 0.103 |
| Loa Loa (eye worm) | hypothetical protein | 0.0033 | 0.0312 | 0.1541 |
| Schistosoma mansoni | ectonucleotide pyrophosphatase/phosphodiesterase | 0.0033 | 0.0312 | 0.103 |
| Brugia malayi | amine oxidase, flavin-containing family protein | 0.004 | 0.044 | 0.2018 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.004 | 0.0199 |
| Brugia malayi | Sugar transporter family protein | 0.0126 | 0.2022 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0038 | 0.0408 | 0.2017 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0431 | 0.8107 |
| Trypanosoma cruzi | hexose transporter, putative | 0.0039 | 0.0431 | 0.8107 |
| Loa Loa (eye worm) | hypothetical protein | 0.0038 | 0.0408 | 0.2017 |
| Echinococcus granulosus | calcium dependent protein kinase | 0.0036 | 0.0379 | 0.1285 |
| Echinococcus granulosus | ectonucleotide pyrophosphatase:phosphodiesterase | 0.0033 | 0.0312 | 0.103 |
| Echinococcus multilocularis | ectonucleotide | 0.0027 | 0.0218 | 0.0675 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.004 | 0.0199 |
| Toxoplasma gondii | histone lysine-specific demethylase LSD1/BHC110/KDMA1A | 0.004 | 0.044 | 0.0646 |
| Trypanosoma cruzi | endonuclease G, putative | 0.002 | 0.0074 | 0.0695 |
| Wolbachia endosymbiont of Brugia malayi | major facilitator superfamily permease | 0.0018 | 0.004 | 0.5 |
| Echinococcus multilocularis | ectonucleotide pyrophosphatase:phosphodiesterase | 0.0033 | 0.0312 | 0.103 |
| Onchocerca volvulus | 0.004 | 0.044 | 0.416 | |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0039 | 0.0422 | 0.1451 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.004 | 0.0199 |
| Plasmodium falciparum | protein kinase 7 | 0.0357 | 0.6232 | 0.6542 |
| Echinococcus multilocularis | Endonuclease G | 0.002 | 0.0074 | 0.0127 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| EC50 (functional) | = 646 nM | MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). | ChEMBL. | No reference |
| EC50 (functional) | = 928 nM | MMV: Inhibition of Plasmodium falciparum K1 (EC50). | ChEMBL. | No reference |
| Growth Inhibition (functional) | = 82.7495 % | 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) | = 263.8 nM | MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr Green I Fluorescence assay. Starting conditions were 1% trophozoite synchronised parasites at 2% haematocrit. Fluorescence detection completed after 48hr incubation at 37 degrees C under 1% O2, 3% CO2 and balance N2. | ChEMBL. | No reference |
| IC50 (functional) | = 287.65 nM | 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. The IC50 value was extrapolated as the concentration that induced a 50% inhibition of gametocyte viability. | 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) | > 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) | > 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) | > 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: 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: 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: 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) | > 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) | = 2.84309577941895 uM | MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). | ChEMBL. | No reference |
| IC50 (functional) | = 4.05698537826538 uM | MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). | ChEMBL. | No reference |
| IC50 (functional) | = 4.05698537826538 uM | MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. | ChEMBL. | No reference |
| IC50 (functional) | = 4.056985378265381 uM | MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. | ChEMBL. | No reference |
| IC50 (functional) | = 25.1066913604736 uM | MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). | ChEMBL. | No reference |
| IC50 (functional) | = 25.106691360473633 uM | MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). | 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 | > 32 uM | MMV: Cytotoxicity against human fibroblasts (MRC-5) cells. | ChEMBL. | No reference |
| Inhibition (functional) | = -11.798278822161702 % | 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) | = -11.7982788221617 % | 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) | = -6.86967839523197 % | 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) | = -2 % | 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) | = 0.9408770326672269 % | 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) | = 0.940877032667227 % | 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) | = 1 % | GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM | ChEMBL. | 20485427 |
| Inhibition (functional) | = 3.44 % | MMV: Screen against Mtb, single point, non replicating, at 25uM | ChEMBL. | No reference |
| Inhibition (functional) | = 4.78 % | ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration 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 |
| Inhibition (functional) | = 4.94 % | ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration 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 |
| Inhibition (functional) | = 5.09 % | ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration 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 |
| Inhibition (functional) | = 7.92 % | MMV: Screen against Mtb, single point, replicating, at 25uM | ChEMBL. | No reference |
| Inhibition (functional) | = 13 % | GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. | ChEMBL. | 20485427 |
| Inhibition (functional) | = 39 % | 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) | = 57.048431548062 % | 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) | = 98 % | MMV: Inhibition of Plasmodium falciparum 3D7 at 5uM compound concentration. | ChEMBL. | No reference |
| Inhibition (functional) | = 100 % | GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM | ChEMBL. | 20485427 |
| Inhibition (functional) | = 100 % | GSK_TCMDC: Inhibition of Plasmodium falciparum Dd2 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM | ChEMBL. | 20485427 |
| Inhibition frequency index (IFI) (functional) | = 1.45 | Inhibition Frequency Index (IFI) | GSK. | 20485427 |
| Percent growth inhibition (functional) | = 1 % | Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM) | GSK. | 20485427 |
| Percent growth inhibition (functional) | = 13 % | Percent inhibition of HepG2 growth (at 10 uM) | GSK. | 20485427 |
| Percent growth inhibition (functional) | = 100 % | Percent inhibition of P. falciparum Dd2 growth (at 2 uM) | GSK. | 20485427 |
| Percent growth inhibition (functional) | = 100 % | Percent inhibition of P. falciparum 3D7 growth (at 2 uM) | GSK. | 20485427 |
| Ratio (functional) | = 1.11940298507463 | 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) | = -0.1727 | 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) | = -0.0223 | 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 |
| Relative Growth (functional) | = 0.0347 | 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 |
| 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 |
| 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 |
| XC50 (functional) | = 5.98 | XC50 determination of P. falciparum 3D7 growth | GSK. | 20485427 |
| XC50 (functional) | = 1.03857 uM | GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole erythrocytes, using parasite LDH activity as an index of growth. | ChEMBL. | 20485427 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Trypanosoma brucei gambiense | |||
| Leishmania infantum | ChEMBL23 | ||
| Plasmodium falciparum | ChEMBL23 |
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.
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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.
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External resources for this compound
- ChEMBL: CHEMBL546799
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Bibliographic References
1 literature reference was collected for this gene.
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