Detailed information for compound 598095
Basic information
Technical information
- TDR Targets ID: 598095
- Name: 2-phenyl-N-[3-(trifluoromethyl)phenyl]pyrido[ 3,2-e]pyrimidin-4-amine
- MW: 366.339 | Formula: C20H13F3N4
-
H donors: 1
H acceptors: 3
LogP: 5.23
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: FC(c1cccc(c1)Nc1nc(nc2c1cccn2)c1ccccc1)(F)F
- InChi: 1S/C20H13F3N4/c21-20(22,23)14-8-4-9-15(12-14)25-19-16-10-5-11-24-18(16)26-17(27-19)13-6-2-1-3-7-13/h1-12H,(H,24,25,26,27)
- InChiKey: UYDBKTHSWIROFS-UHFFFAOYSA-N
Network
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Synonyms
- 2-phenyl-N-[3-(trifluoromethyl)phenyl]-4-pyrido[3,2-e]pyrimidinamine
- (2-phenylpyrido[3,2-e]pyrimidin-4-yl)-[3-(trifluoromethyl)phenyl]amine
- ZINC00987797
- AJ-333/13050020
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Plasmodium falciparum | lysine--tRNA ligase | Starlite/ChEMBL | No references |
| Plasmodium falciparum | hexose transporter | 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 | 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 | mitogen-activated protein kinase 2 | Starlite/ChEMBL | No references |
| Homo sapiens | solute carrier family 2 (facilitated glucose transporter), member 1 | 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 |
|---|---|---|---|---|
| Brugia malayi | Sugar transporter family protein | 0.0018 | 0.0059 | 0.0162 |
| Echinococcus granulosus | intermediate filament protein | 0.003 | 0.0218 | 0.0206 |
| Trichomonas vaginalis | prolyl-tRNA synthetase, putative | 0.0038 | 0.0329 | 0.1855 |
| Echinococcus multilocularis | glutamyl tRNA synthetase cytoplasmic | 0.0038 | 0.0329 | 0.0316 |
| Plasmodium falciparum | calcium-dependent protein kinase 3 | 0.0039 | 0.0339 | 0.0404 |
| Plasmodium falciparum | calcium-dependent protein kinase 1 | 0.0039 | 0.0339 | 0.0404 |
| Toxoplasma gondii | calcium-dependent protein kinase CDPK2A | 0.0039 | 0.0339 | 0.0617 |
| Echinococcus multilocularis | solute carrier family 22 | 0.0018 | 0.0059 | 0.0046 |
| Loa Loa (eye worm) | hypothetical protein | 0.0039 | 0.0339 | 0.2118 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0039 | 0.0346 | 0.1973 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0059 | 0.0339 |
| Echinococcus multilocularis | solute carrier family 2 facilitated glucose | 0.0126 | 0.1514 | 0.1503 |
| Echinococcus multilocularis | lamin dm0 | 0.003 | 0.0218 | 0.0206 |
| Loa Loa (eye worm) | intermediate filament tail domain-containing protein | 0.003 | 0.0218 | 0.1352 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0037 | 0.0323 | 0.1871 |
| Echinococcus granulosus | solute carrier family 2 facilitated glucose | 0.0126 | 0.1514 | 0.1503 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0059 | 0.0339 |
| Onchocerca volvulus | 0.003 | 0.0218 | 1 | |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0346 | 0.8107 |
| Echinococcus granulosus | solute carrier family 22 | 0.0018 | 0.0059 | 0.0046 |
| Mycobacterium ulcerans | fusion protein of transposase for IS2606 and sialic acid-transport integral membrane protein NanT | 0.0018 | 0.0059 | 0.2954 |
| Echinococcus multilocularis | Sugar transporter ERD6 protein | 0.0018 | 0.0059 | 0.0046 |
| Echinococcus multilocularis | calcium:calmodulin dependent protein kinase type | 0.0039 | 0.0339 | 0.0327 |
| Plasmodium vivax | calcium-dependent protein kinase, putative | 0.0039 | 0.0339 | 0.0404 |
| Loa Loa (eye worm) | hypothetical protein | 0.0017 | 0.0053 | 0.0304 |
| Echinococcus multilocularis | lamin | 0.003 | 0.0218 | 0.0206 |
| Trypanosoma brucei | glucose transporter 1E | 0.0039 | 0.0346 | 0.8107 |
| Mycobacterium ulcerans | lysyl-tRNA synthetase | 0.0028 | 0.0199 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0038 | 0.0329 | 0.2051 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0059 | 0.0339 |
| Brugia malayi | Major Facilitator Superfamily protein | 0.0018 | 0.0059 | 0.0162 |
| Plasmodium vivax | proline--tRNA ligase, putative | 0.0044 | 0.0413 | 0.051 |
| Chlamydia trachomatis | lysine--tRNA ligase | 0.0028 | 0.0199 | 1 |
| Echinococcus granulosus | Sugar transporter ERD6 protein | 0.0018 | 0.0059 | 0.0046 |
| Plasmodium vivax | calcium-dependent protein kinase 4, putative | 0.0039 | 0.0339 | 0.0404 |
| Loa Loa (eye worm) | major facilitator superfamily transporter | 0.0018 | 0.0059 | 0.0339 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0059 | 0.0339 |
| Echinococcus granulosus | synaptic vesicle 2 protein | 0.0018 | 0.0059 | 0.0046 |
| Brugia malayi | hypothetical protein | 0.0018 | 0.0059 | 0.0162 |
| Trypanosoma cruzi | prolyl-tRNA synthetase, putative | 0.0044 | 0.0413 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0039 | 0.0346 | 0.1973 |
| Schistosoma mansoni | protein kinase | 0.0039 | 0.0339 | 0.0287 |
| Brugia malayi | calcium-independent alpha-latrotoxin receptor 2, putative | 0.0017 | 0.0053 | 0.0126 |
| Brugia malayi | Cam kinase protein 1 | 0.0039 | 0.0339 | 0.1973 |
| Loa Loa (eye worm) | major facilitator superfamily transporter | 0.0018 | 0.0059 | 0.0339 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0059 | 0.0339 |
| Brugia malayi | Major Facilitator Superfamily protein | 0.0018 | 0.0059 | 0.0162 |
| Echinococcus multilocularis | calcium dependent protein kinase | 0.0036 | 0.0307 | 0.0295 |
| Loa Loa (eye worm) | hypothetical protein | 0.0028 | 0.0199 | 0.1226 |
| Trichomonas vaginalis | glucose transporter, putative | 0.0039 | 0.0346 | 0.1973 |
| Plasmodium falciparum | lysine--tRNA ligase | 0.0028 | 0.0199 | 0.0201 |
| Loa Loa (eye worm) | latrophilin receptor protein 2 | 0.0017 | 0.0053 | 0.0304 |
| Echinococcus granulosus | solute carrier family 22 | 0.0018 | 0.0059 | 0.0046 |
| Trypanosoma brucei | lysyl-tRNA synthetase, putative | 0.0028 | 0.0199 | 0.395 |
| Trypanosoma brucei | calcium/calmodulin-dependent protein kinase, putative | 0.0039 | 0.0339 | 0.7919 |
| Trypanosoma cruzi | hexose transporter, putative | 0.0039 | 0.0346 | 0.8107 |
| Loa Loa (eye worm) | sugar transporter | 0.0126 | 0.1514 | 0.9571 |
| Plasmodium falciparum | calcium-dependent protein kinase 5 | 0.0039 | 0.0339 | 0.0404 |
| Giardia lamblia | Prolyl-tRNA synthetase | 0.0038 | 0.0329 | 1 |
| Schistosoma mansoni | glutamyl-tRNA synthetase cytoplasmic (glutamate--tRNA ligase) (glurs) | 0.0038 | 0.0329 | 0.0277 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0059 | 0.0339 |
| Plasmodium falciparum | proline--tRNA ligase | 0.0044 | 0.0413 | 0.051 |
| Echinococcus granulosus | calcium:calmodulin dependent protein kinase type | 0.0039 | 0.0339 | 0.0327 |
| Schistosoma mansoni | sugar transporter | 0.0018 | 0.0059 | 0.0005 |
| Schistosoma mansoni | sugar transporter | 0.0018 | 0.0059 | 0.0005 |
| Schistosoma mansoni | hypothetical protein | 0.0126 | 0.1514 | 0.1469 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0126 | 0.1514 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0059 | 0.0339 |
| Echinococcus granulosus | diuretic hormone 44 receptor GPRdih2 | 0.0017 | 0.0053 | 0.0041 |
| Loa Loa (eye worm) | sugar transporter | 0.0018 | 0.0059 | 0.0339 |
| Schistosoma mansoni | microtubule-associated protein tau | 0.0759 | 1 | 1 |
| Echinococcus granulosus | glutamyl tRNA synthetase cytoplasmic | 0.0038 | 0.0329 | 0.0316 |
| Trichomonas vaginalis | sugar transporter, putative | 0.0039 | 0.0346 | 0.1973 |
| Schistosoma mansoni | sugar transporter | 0.0018 | 0.0059 | 0.0005 |
| Echinococcus granulosus | geminin | 0.0186 | 0.232 | 0.2311 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0346 | 0.8107 |
| Plasmodium vivax | calcium-dependent protein kinase 1, putative | 0.0039 | 0.0339 | 0.0404 |
| Loa Loa (eye worm) | hypothetical protein | 0.0031 | 0.0233 | 0.1447 |
| Echinococcus granulosus | calcium dependent protein kinase | 0.0036 | 0.0307 | 0.0295 |
| Loa Loa (eye worm) | hypothetical protein | 0.0037 | 0.0323 | 0.2017 |
| Brugia malayi | Sugar transporter family protein | 0.0018 | 0.0059 | 0.0162 |
| Echinococcus multilocularis | GPCR, family 2 | 0.0017 | 0.0053 | 0.0041 |
| Echinococcus granulosus | General substrate transporter | 0.0108 | 0.1276 | 0.1265 |
| Schistosoma mansoni | hypothetical protein | 0.0186 | 0.232 | 0.2279 |
| Echinococcus multilocularis | solute carrier family 22 | 0.0018 | 0.0059 | 0.0046 |
| Plasmodium vivax | calcium-dependent protein kinase 3, putative | 0.0039 | 0.0339 | 0.0404 |
| Echinococcus granulosus | lamin | 0.003 | 0.0218 | 0.0206 |
| Echinococcus granulosus | solute carrier family 22 | 0.0018 | 0.0059 | 0.0046 |
| Plasmodium falciparum | protein kinase 7 | 0.0357 | 0.4605 | 0.6542 |
| Echinococcus multilocularis | cadherin EGF LAG seven pass G type receptor | 0.0017 | 0.0053 | 0.0041 |
| Giardia lamblia | Lysyl-tRNA synthetase | 0.0028 | 0.0199 | 0.5182 |
| Mycobacterium leprae | Possible lysyl-tRNA synthetase 2 LysX | 0.0028 | 0.0199 | 0.3046 |
| Schistosoma mansoni | intermediate filament proteins | 0.003 | 0.0218 | 0.0166 |
| Echinococcus multilocularis | solute carrier family 22 | 0.0018 | 0.0059 | 0.0046 |
| Schistosoma mansoni | nuclear transcription factor X-box binding 1 (nfx1) | 0.0018 | 0.0059 | 0.0005 |
| Loa Loa (eye worm) | cytoplasmic intermediate filament protein | 0.0016 | 0.0034 | 0.018 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0346 | 0.8107 |
| Echinococcus granulosus | cadherin EGF LAG seven pass G type receptor | 0.0017 | 0.0053 | 0.0041 |
| Brugia malayi | Major Facilitator Superfamily protein | 0.0018 | 0.0059 | 0.0162 |
| Trichomonas vaginalis | lysyl-tRNA synthetase, putative | 0.0025 | 0.0152 | 0.0641 |
| Mycobacterium tuberculosis | Lysyl-tRNA synthetase 2 LysX | 0.0024 | 0.0142 | 1 |
| Echinococcus multilocularis | synaptic vesicle 2 protein | 0.0018 | 0.0059 | 0.0046 |
| Brugia malayi | MH2 domain containing protein | 0.0131 | 0.1582 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.003 | 0.0218 | 0.1352 |
| Brugia malayi | lysyl-tRNA synthetase | 0.0028 | 0.0199 | 0.1065 |
| Loa Loa (eye worm) | bifunctional aminoacyl-tRNA synthetase | 0.0016 | 0.0029 | 0.0151 |
| Trypanosoma cruzi | hexose transporter | 0.0039 | 0.0346 | 0.8107 |
| Echinococcus multilocularis | calcium:calmodulin dependent protein kinase type | 0.0039 | 0.0339 | 0.0327 |
| Trypanosoma brucei | bifunctional aminoacyl-tRNA synthetase, putative | 0.0044 | 0.0413 | 1 |
| Trypanosoma cruzi | hexose transporter, putative | 0.0039 | 0.0346 | 0.8107 |
| Echinococcus granulosus | calcium:calmodulin dependent protein kinase type 1 | 0.0039 | 0.0339 | 0.0327 |
| Plasmodium vivax | hexose transporter | 0.0126 | 0.1514 | 0.2094 |
| Brugia malayi | major facilitator superfamily protein | 0.0018 | 0.0059 | 0.0162 |
| Echinococcus granulosus | calcium:calmodulin dependent protein kinase type | 0.0039 | 0.0339 | 0.0327 |
| Mycobacterium tuberculosis | Lysyl-tRNA synthetase 1 LysS (lysine--tRNA ligase 1) (LysRS 1) (lysine translase) | 0.0024 | 0.0142 | 1 |
| Entamoeba histolytica | prolyl-tRNA synthetase, putative | 0.0038 | 0.0329 | 0.9253 |
| Leishmania major | glucose transporter, lmgt3 | 0.0039 | 0.0346 | 0.8107 |
| Trypanosoma brucei | glucose transporter 2A | 0.0039 | 0.0346 | 0.8107 |
| Echinococcus granulosus | solute carrier family 2 facilitated glucose | 0.0126 | 0.1514 | 0.1503 |
| Echinococcus granulosus | solute carrier family 2 facilitated glucose | 0.0126 | 0.1514 | 0.1503 |
| Plasmodium vivax | CDK-related protein kinase 6, putative | 0.0536 | 0.7008 | 1 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.0055 | 0.0556 | 0.3493 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0039 | 0.0339 | 0.1927 |
| Leishmania major | protein kinase, putative | 0.0039 | 0.0339 | 0.7919 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0059 | 0.0339 |
| Toxoplasma gondii | lysine-tRNA ligase | 0.0028 | 0.0199 | 0.0308 |
| Entamoeba histolytica | protein kinase, putative | 0.0039 | 0.0339 | 1 |
| Brugia malayi | Bifunctional aminoacyl-tRNA synthetase | 0.0038 | 0.0329 | 0.1905 |
| Loa Loa (eye worm) | CAMK/CAMK2 protein kinase | 0.0039 | 0.0339 | 0.2118 |
| Schistosoma mansoni | lamin | 0.003 | 0.0218 | 0.0166 |
| Schistosoma mansoni | glutamyl-tRNA synthetase cytoplasmic (glutamate--tRNA ligase) (glurs) | 0.0038 | 0.0329 | 0.0277 |
| Brugia malayi | major facilitator superfamily protein | 0.0018 | 0.0059 | 0.0162 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0346 | 0.8107 |
| Wolbachia endosymbiont of Brugia malayi | major facilitator superfamily permease | 0.0018 | 0.0059 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0059 | 0.0339 |
| Echinococcus multilocularis | diuretic hormone 44 receptor GPRdih2 | 0.0017 | 0.0053 | 0.0041 |
| Leishmania major | glucose transporter, lmgt2 | 0.0039 | 0.0346 | 0.8107 |
| Plasmodium vivax | mitogen-activated protein kinase 2, putative | 0.0204 | 0.2557 | 0.3595 |
| Echinococcus multilocularis | solute carrier family 2 facilitated glucose | 0.0126 | 0.1514 | 0.1503 |
| Leishmania major | prolyl-tRNA synthetase, putative,bifunctional aminoacyl-tRNA synthetase, putative | 0.0044 | 0.0413 | 1 |
| Brugia malayi | Calcium/calmodulin-dependent protein kinase type II alpha chain | 0.0039 | 0.0339 | 0.1973 |
| Echinococcus granulosus | lysyl tRNA synthetase | 0.0028 | 0.0199 | 0.0186 |
| Echinococcus multilocularis | General substrate transporter | 0.0108 | 0.1276 | 0.1265 |
| Leishmania major | glucose transporter, lmgt1 | 0.0039 | 0.0346 | 0.8107 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0346 | 0.8107 |
| Trichomonas vaginalis | sugar transporter, putative | 0.0039 | 0.0346 | 0.1973 |
| Toxoplasma gondii | calcium-dependent protein kinase CDPK2B | 0.0039 | 0.0339 | 0.0617 |
| Brugia malayi | Intermediate filament tail domain containing protein | 0.003 | 0.0218 | 0.1193 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.0055 | 0.0556 | 0.3374 |
| Loa Loa (eye worm) | hypothetical protein | 0.0038 | 0.0329 | 0.2051 |
| Trichomonas vaginalis | sugar transporter, putative | 0.0039 | 0.0346 | 0.1973 |
| Trypanosoma cruzi | hexose transporter, putative | 0.0039 | 0.0346 | 0.8107 |
| Brugia malayi | intermediate filament protein | 0.003 | 0.0218 | 0.1193 |
| Echinococcus granulosus | calcium:calmodulin dependent protein kinase type | 0.0039 | 0.0339 | 0.0327 |
| Mycobacterium leprae | Probable prolyl tRNA synthetase ProS | 0.0038 | 0.0329 | 1 |
| Schistosoma mansoni | glucose transport protein | 0.0126 | 0.1514 | 0.1469 |
| Trypanosoma brucei | THT1 - hexose transporter, putative | 0.0039 | 0.0346 | 0.8107 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0059 | 0.0339 |
| Brugia malayi | Sugar transporter family protein | 0.0126 | 0.1514 | 0.9563 |
| Echinococcus multilocularis | musashi | 0.003 | 0.0218 | 0.0206 |
| Echinococcus granulosus | solute carrier family 2 facilitated glucose | 0.0126 | 0.1514 | 0.1503 |
| Mycobacterium ulcerans | sugar transporter | 0.0018 | 0.0059 | 0.2954 |
| Trypanosoma cruzi | hexose transporter, putative | 0.0021 | 0.0108 | 0.1383 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0059 | 0.0339 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0346 | 0.8107 |
| Toxoplasma gondii | facilitative glucose transporter GT1 | 0.0126 | 0.1514 | 0.3201 |
| Echinococcus multilocularis | calcium:calmodulin dependent protein kinase type | 0.0039 | 0.0339 | 0.0327 |
| Trypanosoma cruzi | lysyl-tRNA synthetase, putative | 0.0028 | 0.0199 | 0.395 |
| Trypanosoma brucei | THT1 - hexose transporter, putative | 0.0039 | 0.0346 | 0.8107 |
| Schistosoma mansoni | lysyl-tRNA synthetase | 0.0028 | 0.0199 | 0.0146 |
| Echinococcus multilocularis | solute carrier family 2, facilitated glucose | 0.0126 | 0.1514 | 0.1503 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0059 | 0.0339 |
| Entamoeba histolytica | protein kinase, putative | 0.0039 | 0.0339 | 1 |
| Echinococcus granulosus | GPCR family 2 | 0.0017 | 0.0053 | 0.0041 |
| Echinococcus multilocularis | geminin | 0.0186 | 0.232 | 0.2311 |
| Loa Loa (eye worm) | calcium/calmodulin-dependent protein kinase ID | 0.0039 | 0.0339 | 0.2118 |
| Schistosoma mansoni | lamin | 0.003 | 0.0218 | 0.0166 |
| Mycobacterium ulcerans | sugar-transport integral membrane protein SugI | 0.0018 | 0.0059 | 0.2954 |
| Trichomonas vaginalis | lysyl-tRNA synthetase, putative | 0.0028 | 0.0199 | 0.0961 |
| Onchocerca volvulus | 0.003 | 0.0218 | 1 | |
| Plasmodium falciparum | hexose transporter | 0.0126 | 0.1514 | 0.2094 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0059 | 0.0339 |
| Schistosoma mansoni | hypothetical protein | 0.0037 | 0.0323 | 0.0271 |
| Brugia malayi | Latrophilin receptor protein 2 | 0.0017 | 0.0053 | 0.0126 |
| Leishmania major | lysyl-tRNA synthetase, putative | 0.0028 | 0.0199 | 0.395 |
| Echinococcus multilocularis | lysyl tRNA synthetase | 0.0028 | 0.0199 | 0.0186 |
| Schistosoma mansoni | glucose transport protein | 0.0126 | 0.1514 | 0.1469 |
| Trypanosoma brucei | THT1 - hexose transporter, putative | 0.0039 | 0.0346 | 0.8107 |
| Toxoplasma gondii | prolyl-tRNA synthetase (ProRS) | 0.0044 | 0.0413 | 0.0779 |
| Schistosoma mansoni | hypothetical protein | 0.0186 | 0.232 | 0.2279 |
| Echinococcus multilocularis | solute carrier family 22 | 0.0018 | 0.0059 | 0.0046 |
| Echinococcus multilocularis | solute carrier family 2 facilitated glucose | 0.0126 | 0.1514 | 0.1503 |
| Toxoplasma gondii | cell-cycle-associated protein kinase MAPK, putative | 0.0204 | 0.2557 | 0.5495 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0059 | 0.0339 |
| Loa Loa (eye worm) | hypothetical protein | 0.0055 | 0.0556 | 0.3493 |
| Schistosoma mansoni | glucose transport protein | 0.0126 | 0.1514 | 0.1469 |
| Toxoplasma gondii | protein kinase, putative | 0.0357 | 0.4605 | 1 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0346 | 0.8107 |
| Schistosoma mansoni | glucose transporter | 0.0018 | 0.0059 | 0.0005 |
| Echinococcus granulosus | solute carrier family 22 | 0.0018 | 0.0059 | 0.0046 |
| Toxoplasma gondii | calcium-dependent protein kinase CDPK3 | 0.0039 | 0.0339 | 0.0617 |
| Plasmodium falciparum | mitogen-activated protein kinase 2 | 0.0204 | 0.2557 | 0.3595 |
| Echinococcus multilocularis | microtubule associated protein 2 | 0.0759 | 1 | 1 |
| Trypanosoma cruzi | prolyl-tRNA synthetase, putative | 0.0044 | 0.0413 | 1 |
| Mycobacterium ulcerans | integral membrane transport protein | 0.0018 | 0.0059 | 0.2954 |
| Trichomonas vaginalis | glucose transporter, putative | 0.0039 | 0.0346 | 0.1973 |
| Leishmania major | prolyl-tRNA synthetase, putative,bifunctional aminoacyl-tRNA synthetase, putative | 0.0044 | 0.0413 | 1 |
| Plasmodium falciparum | protein kinase 6 | 0.0536 | 0.7008 | 1 |
| Schistosoma mansoni | protein kinase | 0.0039 | 0.0339 | 0.0287 |
| Plasmodium falciparum | calcium-dependent protein kinase 2 | 0.0039 | 0.0339 | 0.0404 |
| Loa Loa (eye worm) | MH2 domain-containing protein | 0.0131 | 0.1582 | 1 |
| Echinococcus multilocularis | calcium:calmodulin dependent protein kinase type | 0.0039 | 0.0339 | 0.0327 |
| Leishmania major | glucose transporter/membrane transporter D2, putative | 0.0039 | 0.0346 | 0.8107 |
| Mycobacterium ulcerans | lysyl-tRNA synthetase | 0.0028 | 0.0199 | 1 |
| Schistosoma mansoni | sugar transporter | 0.0018 | 0.0059 | 0.0005 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.0055 | 0.0556 | 0.3374 |
| Plasmodium vivax | lysine--tRNA ligase, putative | 0.0028 | 0.0199 | 0.0201 |
| Loa Loa (eye worm) | hypothetical protein | 0.0029 | 0.0211 | 0.1306 |
| Loa Loa (eye worm) | hypothetical protein | 0.0014 | 0.0013 | 0.0046 |
| Brugia malayi | bifunctional aminoacyl-tRNA synthetase | 0.0038 | 0.0329 | 0.1905 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0059 | 0.0339 |
| Loa Loa (eye worm) | transcription factor SMAD2 | 0.0131 | 0.1582 | 1 |
| Brugia malayi | hypothetical protein | 0.0018 | 0.0059 | 0.0162 |
| Echinococcus granulosus | lamin dm0 | 0.003 | 0.0218 | 0.0206 |
| Plasmodium falciparum | calcium-dependent protein kinase 4 | 0.0039 | 0.0339 | 0.0404 |
| Loa Loa (eye worm) | intermediate filament protein | 0.003 | 0.0218 | 0.1352 |
| Brugia malayi | hypothetical protein | 0.0018 | 0.0059 | 0.0162 |
| Schistosoma mansoni | protein kinase | 0.0039 | 0.0339 | 0.0287 |
| Treponema pallidum | prolyl-tRNA synthetase | 0.0013 | 0 | 0.5 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0039 | 0.0339 | 0.0287 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0346 | 0.8107 |
| Schistosoma mansoni | lysyl-tRNA synthetase | 0.0028 | 0.0199 | 0.0146 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Growth Inhibition (functional) | = 9.5538 % | 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) | = 885.1 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) | > 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) | = 0.9051 uM | MMV: Growth inhibition of P. falciparum cultures was quantified using a parasite lactate dehydrogenase (LDH) assay. The cultures were diluted to 0.5% parasitemea and 2% hematocrit and subjected to each twofold serial dilutions of the compounds for 72 h (DMSO final concentration, 0.25%). After 72 h, the cultures were frozen. LDH activity of P. falciparum parasites in aliquots of freeze-thawed cultures was spectrophotometrically measured and the IC50s were determined. | 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: 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: 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) | = 15.2774658203125 uM | MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). | ChEMBL. | No reference |
| IC50 (functional) | = 25.2991485595703 uM | MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT 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 (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 brucei brucei (Squib 427) (HAT in vitro). | ChEMBL. | No reference |
| Inhibition (functional) | = -10.431416499584529 % | 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) | = -10.4314164995845 % | 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) | = -9.47076244870154 % | 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) | = -9.470762448701535 % | 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) | = -8 % | 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 % | 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) | = 0 % | GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM | ChEMBL. | 20485427 |
| Inhibition (functional) | = 1.43 % | MMV: Screen against Mtb, single point, replicating, at 25uM | ChEMBL. | No reference |
| Inhibition (functional) | = 2.83 % | 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) | = 3.04 % | 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) | = 3.41 % | 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) | = 7.32 % | MMV: Screen against Mtb, single point, non replicating, at 25uM | ChEMBL. | No reference |
| Inhibition (functional) | = 8.89650903203016 % | 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) | = 10.8175844361935 % | 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) | = 17 % | GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. | ChEMBL. | 20485427 |
| Inhibition (functional) | = 74 % | MMV: Inhibition of Plasmodium falciparum 3D7 at 5uM compound concentration. | ChEMBL. | No reference |
| Inhibition (functional) | = 97 % | 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) | = 97 % | 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) | = 0.75 | 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) | = 17 % | Percent inhibition of HepG2 growth (at 10 uM) | GSK. | 20485427 |
| Percent growth inhibition (functional) | = 97 % | Percent inhibition of P. falciparum Dd2 growth (at 2 uM) | GSK. | 20485427 |
| Percent growth inhibition (functional) | = 97 % | Percent inhibition of P. falciparum 3D7 growth (at 2 uM) | GSK. | 20485427 |
| Ratio (functional) | = 0.785714285714286 | 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) | = -0.0611 | 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) | = -0.0599 | 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) | = 0.1402 | 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 |
| 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 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 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) | = 6.1 | XC50 determination of P. falciparum 3D7 growth | GSK. | 20485427 |
| XC50 (functional) | = 0.80193 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 cruzi | 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.
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.
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External resources for this compound
- ChEMBL: CHEMBL547193
- Search by GSK
Bibliographic References
1 literature reference was collected for this gene.
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