Detailed information for compound 595351
Basic information
Technical information
- TDR Targets ID: 595351
- Name: ethyl 1-ethyl-6-fluoro-4-oxo-7-piperidin-1-yl quinoline-3-carboxylate
- MW: 346.396 | Formula: C19H23FN2O3
-
H donors: 0
H acceptors: 2
LogP: 3.56
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: CCOC(=O)c1cn(CC)c2c(c1=O)cc(c(c2)N1CCCCC1)F
- InChi: 1S/C19H23FN2O3/c1-3-21-12-14(19(24)25-4-2)18(23)13-10-15(20)17(11-16(13)21)22-8-6-5-7-9-22/h10-12H,3-9H2,1-2H3
- InChiKey: RRDUBKZHUJXICD-UHFFFAOYSA-N
Network
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Synonyms
- ethyl 1-ethyl-6-fluoro-4-oxo-7-(1-piperidyl)quinoline-3-carboxylate
- 1-ethyl-6-fluoro-4-oxo-7-(1-piperidyl)-3-quinolinecarboxylic acid ethyl ester
- 1-ethyl-6-fluoro-4-keto-7-piperidino-quinoline-3-carboxylic acid ethyl ester
- ethyl 1-ethyl-6-fluoro-4-oxo-7-piperidin-1-yl-quinoline-3-carboxylate
- STK065174
- ZINC00117897
- EU-0009927
- Oprea1_404774
- SMR000034385
- MLS000038785
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Plasmodium falciparum (isolate 3D7) | Calcium-dependent protein kinase 4 | Starlite/ChEMBL | No references |
| Homo sapiens | ataxin 2 | 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 |
| 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 (isolate 3D7) | Proline--tRNA ligase | 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 |
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 |
|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0078 | 0.0199 |
| Leishmania major | glucose transporter, lmgt3 | 0.0039 | 0.0488 | 0.8107 |
| Echinococcus multilocularis | solute carrier family 2 facilitated glucose | 0.0126 | 0.2156 | 1 |
| Loa Loa (eye worm) | calcium/calmodulin-dependent protein kinase ID | 0.0039 | 0.0479 | 0.2088 |
| Schistosoma mansoni | glucose transport protein | 0.0126 | 0.2156 | 1 |
| Echinococcus granulosus | glutamyl tRNA synthetase cytoplasmic | 0.0038 | 0.0464 | 0.2151 |
| Onchocerca volvulus | 0.0018 | 0.0078 | 0.5 | |
| Echinococcus granulosus | solute carrier family 2 facilitated glucose | 0.0126 | 0.2156 | 1 |
| Plasmodium falciparum | mitogen-activated protein kinase 2 | 0.0204 | 0.3645 | 0.3595 |
| Echinococcus granulosus | solute carrier family 2 facilitated glucose | 0.0126 | 0.2156 | 1 |
| Plasmodium vivax | calcium-dependent protein kinase 3, putative | 0.0039 | 0.0479 | 0.0404 |
| Echinococcus granulosus | calcium:calmodulin dependent protein kinase type | 0.0039 | 0.0479 | 0.2221 |
| Toxoplasma gondii | calcium-dependent protein kinase CDPK2B | 0.0039 | 0.0479 | 0.0617 |
| Echinococcus granulosus | calcium:calmodulin dependent protein kinase type 1 | 0.0039 | 0.0479 | 0.2221 |
| Onchocerca volvulus | 0.0018 | 0.0078 | 0.5 | |
| Trypanosoma cruzi | PAB1-binding protein , putative | 0.003 | 0.0322 | 0.481 |
| Echinococcus multilocularis | calcium dependent protein kinase | 0.0036 | 0.0433 | 0.2008 |
| Giardia lamblia | Lysyl-tRNA synthetase | 0.0028 | 0.0278 | 0.5182 |
| Mycobacterium ulcerans | lysyl-tRNA synthetase | 0.0028 | 0.0278 | 1 |
| Echinococcus granulosus | solute carrier family 22 | 0.0018 | 0.0078 | 0.0364 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0488 | 0.8107 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0078 | 0.0199 |
| Echinococcus multilocularis | calcium:calmodulin dependent protein kinase type | 0.0039 | 0.0479 | 0.2221 |
| Leishmania major | prolyl-tRNA synthetase, putative,bifunctional aminoacyl-tRNA synthetase, putative | 0.0044 | 0.0584 | 1 |
| Trypanosoma cruzi | hexose transporter, putative | 0.0021 | 0.0148 | 0.1383 |
| Leishmania major | prolyl-tRNA synthetase, putative,bifunctional aminoacyl-tRNA synthetase, putative | 0.0044 | 0.0584 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0078 | 0.0199 |
| Echinococcus multilocularis | calcium:calmodulin dependent protein kinase type | 0.0039 | 0.0479 | 0.2221 |
| Onchocerca volvulus | 0.0018 | 0.0078 | 0.5 | |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0126 | 0.2156 | 1 |
| Plasmodium falciparum | calcium-dependent protein kinase 4 | 0.0039 | 0.0479 | 0.0404 |
| Trypanosoma cruzi | hexose transporter, putative | 0.0039 | 0.0488 | 0.8107 |
| Onchocerca volvulus | 0.0018 | 0.0078 | 0.5 | |
| Schistosoma mansoni | glutamyl-tRNA synthetase cytoplasmic (glutamate--tRNA ligase) (glurs) | 0.0038 | 0.0464 | 0.2151 |
| Entamoeba histolytica | protein kinase, putative | 0.0039 | 0.0479 | 1 |
| Entamoeba histolytica | protein kinase, putative | 0.0039 | 0.0479 | 1 |
| Brugia malayi | Bifunctional aminoacyl-tRNA synthetase | 0.0038 | 0.0464 | 0.1855 |
| Giardia lamblia | Prolyl-tRNA synthetase | 0.0038 | 0.0464 | 1 |
| Schistosoma mansoni | lysyl-tRNA synthetase | 0.0028 | 0.0278 | 0.129 |
| Toxoplasma gondii | calcium-dependent protein kinase CDPK2A | 0.0039 | 0.0479 | 0.0617 |
| Plasmodium vivax | ataxin-2 like protein, putative | 0.003 | 0.0322 | 0.0245 |
| Leishmania major | glucose transporter/membrane transporter D2, putative | 0.0039 | 0.0488 | 0.8107 |
| Brugia malayi | bifunctional aminoacyl-tRNA synthetase | 0.0038 | 0.0464 | 0.1855 |
| Trypanosoma brucei | lysyl-tRNA synthetase, putative | 0.0028 | 0.0278 | 0.395 |
| Trypanosoma brucei | THT1 - hexose transporter, putative | 0.0039 | 0.0488 | 0.8107 |
| Trypanosoma cruzi | prolyl-tRNA synthetase, putative | 0.0044 | 0.0584 | 1 |
| Trypanosoma brucei | PAB1-binding protein , putative | 0.003 | 0.0322 | 0.481 |
| Onchocerca volvulus | 0.0018 | 0.0078 | 0.5 | |
| Onchocerca volvulus | 0.0018 | 0.0078 | 0.5 | |
| Echinococcus multilocularis | General substrate transporter | 0.0108 | 0.1816 | 0.8423 |
| Loa Loa (eye worm) | sugar transporter | 0.0126 | 0.2156 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0039 | 0.0479 | 0.2088 |
| Trichomonas vaginalis | glucose transporter, putative | 0.0039 | 0.0488 | 0.1973 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0078 | 0.0199 |
| Echinococcus granulosus | solute carrier family 2 facilitated glucose | 0.0126 | 0.2156 | 1 |
| Plasmodium vivax | hexose transporter | 0.0126 | 0.2156 | 0.2094 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0039 | 0.0488 | 0.1973 |
| Schistosoma mansoni | glucose transporter | 0.0018 | 0.0078 | 0.0364 |
| Toxoplasma gondii | cell-cycle-associated protein kinase MAPK, putative | 0.0204 | 0.3645 | 0.5495 |
| Trypanosoma cruzi | prolyl-tRNA synthetase, putative | 0.0044 | 0.0584 | 1 |
| Trypanosoma cruzi | hexose transporter, putative | 0.0039 | 0.0488 | 0.8107 |
| Plasmodium falciparum | calcium-dependent protein kinase 3 | 0.0039 | 0.0479 | 0.0404 |
| Plasmodium falciparum | protein kinase 7 | 0.0357 | 0.6569 | 0.6542 |
| Schistosoma mansoni | glucose transport protein | 0.0126 | 0.2156 | 1 |
| Schistosoma mansoni | protein kinase | 0.0039 | 0.0479 | 0.2221 |
| Schistosoma mansoni | sugar transporter | 0.0018 | 0.0078 | 0.0364 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0488 | 0.8107 |
| Schistosoma mansoni | protein kinase | 0.0039 | 0.0479 | 0.2221 |
| Echinococcus multilocularis | synaptic vesicle 2 protein | 0.0018 | 0.0078 | 0.0364 |
| Plasmodium falciparum | hexose transporter | 0.0126 | 0.2156 | 0.2094 |
| Loa Loa (eye worm) | CAMK/CAMK2 protein kinase | 0.0039 | 0.0479 | 0.2088 |
| Echinococcus granulosus | calcium dependent protein kinase | 0.0036 | 0.0433 | 0.2008 |
| Brugia malayi | Sugar transporter family protein | 0.0126 | 0.2156 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0028 | 0.0278 | 0.1141 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0078 | 0.0199 |
| Onchocerca volvulus | 0.0018 | 0.0078 | 0.5 | |
| Echinococcus granulosus | lysyl tRNA synthetase | 0.0028 | 0.0278 | 0.129 |
| Plasmodium vivax | proline--tRNA ligase, putative | 0.0044 | 0.0584 | 0.051 |
| Echinococcus multilocularis | lysyl tRNA synthetase | 0.0028 | 0.0278 | 0.129 |
| Toxoplasma gondii | facilitative glucose transporter GT1 | 0.0126 | 0.2156 | 0.3201 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0078 | 0.0199 |
| Mycobacterium tuberculosis | Lysyl-tRNA synthetase 1 LysS (lysine--tRNA ligase 1) (LysRS 1) (lysine translase) | 0.0024 | 0.0197 | 1 |
| Trichomonas vaginalis | sugar transporter, putative | 0.0039 | 0.0488 | 0.1973 |
| Toxoplasma gondii | lysine-tRNA ligase | 0.0028 | 0.0278 | 0.0308 |
| Echinococcus multilocularis | calcium:calmodulin dependent protein kinase type | 0.0039 | 0.0479 | 0.2221 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0078 | 0.0199 |
| Trypanosoma brucei | glucose transporter 1E | 0.0039 | 0.0488 | 0.8107 |
| Trichomonas vaginalis | prolyl-tRNA synthetase, putative | 0.0038 | 0.0464 | 0.1855 |
| Onchocerca volvulus | 0.0018 | 0.0078 | 0.5 | |
| Toxoplasma gondii | protein kinase, putative | 0.0357 | 0.6569 | 1 |
| Trypanosoma brucei | THT1 - hexose transporter, putative | 0.0039 | 0.0488 | 0.8107 |
| Trypanosoma cruzi | hexose transporter, putative | 0.0039 | 0.0488 | 0.8107 |
| Schistosoma mansoni | hypothetical protein | 0.0126 | 0.2156 | 1 |
| Brugia malayi | Cam kinase protein 1 | 0.0039 | 0.0479 | 0.1927 |
| Leishmania major | glucose transporter, lmgt1 | 0.0039 | 0.0488 | 0.8107 |
| Onchocerca volvulus | 0.0018 | 0.0078 | 0.5 | |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0039 | 0.0488 | 0.1973 |
| Onchocerca volvulus | 0.0018 | 0.0078 | 0.5 | |
| Echinococcus granulosus | synaptic vesicle 2 protein | 0.0018 | 0.0078 | 0.0364 |
| Loa Loa (eye worm) | sugar transporter | 0.0018 | 0.0078 | 0.0199 |
| Trypanosoma cruzi | PAB1-binding protein , putative | 0.003 | 0.0322 | 0.481 |
| Trypanosoma brucei | bifunctional aminoacyl-tRNA synthetase, putative | 0.0044 | 0.0584 | 1 |
| Mycobacterium leprae | Possible lysyl-tRNA synthetase 2 LysX | 0.0028 | 0.0278 | 0.3046 |
| Schistosoma mansoni | lysyl-tRNA synthetase | 0.0028 | 0.0278 | 0.129 |
| Mycobacterium ulcerans | lysyl-tRNA synthetase | 0.0028 | 0.0278 | 1 |
| Plasmodium falciparum | proline--tRNA ligase | 0.0044 | 0.0584 | 0.051 |
| Plasmodium vivax | lysine--tRNA ligase, putative | 0.0028 | 0.0278 | 0.0201 |
| Toxoplasma gondii | calcium-dependent protein kinase CDPK3 | 0.0039 | 0.0479 | 0.0617 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0078 | 0.0199 |
| Echinococcus multilocularis | solute carrier family 22 | 0.0018 | 0.0078 | 0.0364 |
| Trypanosoma cruzi | hexose transporter | 0.0039 | 0.0488 | 0.8107 |
| Echinococcus multilocularis | Sugar transporter ERD6 protein | 0.0018 | 0.0078 | 0.0364 |
| Schistosoma mansoni | glutamyl-tRNA synthetase cytoplasmic (glutamate--tRNA ligase) (glurs) | 0.0038 | 0.0464 | 0.2151 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.003 | 0.0322 | 0.0245 |
| Mycobacterium tuberculosis | Lysyl-tRNA synthetase 2 LysX | 0.0024 | 0.0197 | 1 |
| Loa Loa (eye worm) | major facilitator superfamily transporter | 0.0018 | 0.0078 | 0.0199 |
| Loa Loa (eye worm) | hypothetical protein | 0.0031 | 0.0328 | 0.1375 |
| Plasmodium vivax | calcium-dependent protein kinase, putative | 0.0039 | 0.0479 | 0.0404 |
| Plasmodium vivax | calcium-dependent protein kinase 1, putative | 0.0039 | 0.0479 | 0.0404 |
| Entamoeba histolytica | prolyl-tRNA synthetase, putative | 0.0038 | 0.0464 | 0.9253 |
| Echinococcus granulosus | Sugar transporter ERD6 protein | 0.0018 | 0.0078 | 0.0364 |
| Echinococcus multilocularis | glutamyl tRNA synthetase cytoplasmic | 0.0038 | 0.0464 | 0.2151 |
| Brugia malayi | Calcium/calmodulin-dependent protein kinase type II alpha chain | 0.0039 | 0.0479 | 0.1927 |
| Mycobacterium leprae | Probable prolyl tRNA synthetase ProS | 0.0038 | 0.0464 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0078 | 0.0199 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0078 | 0.0199 |
| Schistosoma mansoni | sugar transporter | 0.0018 | 0.0078 | 0.0364 |
| Chlamydia trachomatis | lysine--tRNA ligase | 0.0028 | 0.0278 | 0.5 |
| Echinococcus multilocularis | solute carrier family 22 | 0.0018 | 0.0078 | 0.0364 |
| Wolbachia endosymbiont of Brugia malayi | major facilitator superfamily permease | 0.0018 | 0.0078 | 0.5 |
| Trypanosoma brucei | calcium/calmodulin-dependent protein kinase, putative | 0.0039 | 0.0479 | 0.7919 |
| Onchocerca volvulus | 0.0018 | 0.0078 | 0.5 | |
| Plasmodium falciparum | calcium-dependent protein kinase 5 | 0.0039 | 0.0479 | 0.0404 |
| Loa Loa (eye worm) | hypothetical protein | 0.003 | 0.0322 | 0.1346 |
| Plasmodium vivax | calcium-dependent protein kinase 4, putative | 0.0039 | 0.0479 | 0.0404 |
| Echinococcus multilocularis | calcium:calmodulin dependent protein kinase type | 0.0039 | 0.0479 | 0.2221 |
| Schistosoma mansoni | glucose transport protein | 0.0126 | 0.2156 | 1 |
| Trichomonas vaginalis | lysyl-tRNA synthetase, putative | 0.0025 | 0.0212 | 0.0641 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0488 | 0.8107 |
| Onchocerca volvulus | 0.0018 | 0.0078 | 0.5 | |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0039 | 0.0479 | 0.1927 |
| Toxoplasma gondii | LsmAD domain-containing protein | 0.003 | 0.0322 | 0.0375 |
| Loa Loa (eye worm) | major facilitator superfamily transporter | 0.0018 | 0.0078 | 0.0199 |
| Schistosoma mansoni | sugar transporter | 0.0018 | 0.0078 | 0.0364 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0488 | 0.8107 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0078 | 0.0199 |
| Echinococcus multilocularis | solute carrier family 22 | 0.0018 | 0.0078 | 0.0364 |
| Schistosoma mansoni | sugar transporter | 0.0018 | 0.0078 | 0.0364 |
| Schistosoma mansoni | nuclear transcription factor X-box binding 1 (nfx1) | 0.0018 | 0.0078 | 0.0364 |
| Schistosoma mansoni | protein kinase | 0.0039 | 0.0479 | 0.2221 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0078 | 0.0199 |
| Loa Loa (eye worm) | hypothetical protein | 0.0038 | 0.0464 | 0.2017 |
| Trichomonas vaginalis | sugar transporter, putative | 0.0039 | 0.0488 | 0.1973 |
| Leishmania major | lysyl-tRNA synthetase, putative | 0.0028 | 0.0278 | 0.395 |
| Loa Loa (eye worm) | hypothetical protein | 0.0038 | 0.0464 | 0.2017 |
| Trypanosoma cruzi | lysyl-tRNA synthetase, putative | 0.0028 | 0.0278 | 0.395 |
| Trichomonas vaginalis | lysyl-tRNA synthetase, putative | 0.0028 | 0.0278 | 0.0961 |
| Echinococcus granulosus | solute carrier family 2 facilitated glucose | 0.0126 | 0.2156 | 1 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0039 | 0.0479 | 0.2221 |
| Trichomonas vaginalis | sugar transporter, putative | 0.0039 | 0.0488 | 0.1973 |
| Leishmania major | hypothetical protein, conserved | 0.003 | 0.0322 | 0.481 |
| Echinococcus granulosus | General substrate transporter | 0.0108 | 0.1816 | 0.8423 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0078 | 0.0199 |
| Echinococcus granulosus | calcium:calmodulin dependent protein kinase type | 0.0039 | 0.0479 | 0.2221 |
| Toxoplasma gondii | prolyl-tRNA synthetase (ProRS) | 0.0044 | 0.0584 | 0.0779 |
| Echinococcus granulosus | solute carrier family 22 | 0.0018 | 0.0078 | 0.0364 |
| Plasmodium vivax | CDK-related protein kinase 6, putative | 0.0536 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.003 | 0.0322 | 0.117 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0488 | 0.8107 |
| Echinococcus multilocularis | solute carrier family 2, facilitated glucose | 0.0126 | 0.2156 | 1 |
| Trypanosoma brucei | THT1 - hexose transporter, putative | 0.0039 | 0.0488 | 0.8107 |
| Onchocerca volvulus | 0.0018 | 0.0078 | 0.5 | |
| Onchocerca volvulus | Putative transporter | 0.0018 | 0.0078 | 0.5 |
| Echinococcus granulosus | solute carrier family 22 | 0.0018 | 0.0078 | 0.0364 |
| Brugia malayi | lysyl-tRNA synthetase | 0.0028 | 0.0278 | 0.0961 |
| Echinococcus multilocularis | solute carrier family 22 | 0.0018 | 0.0078 | 0.0364 |
| Echinococcus multilocularis | solute carrier family 2 facilitated glucose | 0.0126 | 0.2156 | 1 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0488 | 0.8107 |
| Plasmodium falciparum | calcium-dependent protein kinase 1 | 0.0039 | 0.0479 | 0.0404 |
| Trichomonas vaginalis | glucose transporter, putative | 0.0039 | 0.0488 | 0.1973 |
| Leishmania major | protein kinase, putative | 0.0039 | 0.0479 | 0.7919 |
| Echinococcus multilocularis | solute carrier family 2 facilitated glucose | 0.0126 | 0.2156 | 1 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0488 | 0.8107 |
| Echinococcus granulosus | solute carrier family 22 | 0.0018 | 0.0078 | 0.0364 |
| Onchocerca volvulus | 0.0018 | 0.0078 | 0.5 | |
| Plasmodium falciparum | calcium-dependent protein kinase 2 | 0.0039 | 0.0479 | 0.0404 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.003 | 0.0322 | 0.0245 |
| Leishmania major | glucose transporter, lmgt2 | 0.0039 | 0.0488 | 0.8107 |
| Trypanosoma brucei | glucose transporter 2A | 0.0039 | 0.0488 | 0.8107 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0488 | 0.8107 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0078 | 0.0199 |
| Brugia malayi | hypothetical protein | 0.002 | 0.0115 | 0.0176 |
| Plasmodium vivax | mitogen-activated protein kinase 2, putative | 0.0204 | 0.3645 | 0.3595 |
| Onchocerca volvulus | 0.0018 | 0.0078 | 0.5 | |
| Plasmodium falciparum | lysine--tRNA ligase | 0.0028 | 0.0278 | 0.0201 |
| Onchocerca volvulus | 0.0018 | 0.0078 | 0.5 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0078 | 0.0199 |
| Echinococcus granulosus | calcium:calmodulin dependent protein kinase type | 0.0039 | 0.0479 | 0.2221 |
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) | = 119 nM | MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). | ChEMBL. | No reference |
| EC50 (functional) | = 259 nM | MMV: Inhibition of Plasmodium falciparum K1 (EC50). | ChEMBL. | No reference |
| EC50 (functional) | = 0.1657 uM | PF proliferation inhibition 3D7 | Novartis-GNF Malaria Box. | No reference |
| EC50 (functional) | = 0.1657 uM | NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay | ChEMBL. | 18579783 |
| EC50 (functional) | = 0.336 uM | W2 Pf proliferation inhibition | Novartis-GNF Malaria Box. | No reference |
| EC50 (functional) | = 0.336 uM | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay | ChEMBL. | 18579783 |
| Growth Inhibition (functional) | = 27.8444 % | 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) | = 364.7 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) | = 2192 nM | 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. 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) | > 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 brucei (Squib 427) (HAT in vitro). | ChEMBL. | No reference |
| IC50 (functional) | > 32 uM | MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). | ChEMBL. | No reference |
| IFI promiscuity index | = 0.06557 | IFI promiscuity index | Novartis-GNF Malaria Box. | No reference |
| Inhibition (functional) | = -15.244971044506 % | 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) | = -4 % | 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 % | GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. | ChEMBL. | 20485427 |
| Inhibition (functional) | = 2 % | GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM | ChEMBL. | 20485427 |
| Inhibition (functional) | = 3.39 % | 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) | = 3.64 % | 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) | = 4.37 % | 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) | = 6.27 % | MMV: Screen against Mtb, single point, non replicating, at 25uM | ChEMBL. | No reference |
| Inhibition (functional) | = 6.363363001568686 % | 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) | = 6.36336300156869 % | 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) | = 25 % | 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) | = 41.8855938117115 % | 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) | = 41.88559381171152 % | 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) | = 45 % | MMV: Screen against Mtb, single point, replicating, at 25uM | ChEMBL. | No reference |
| Inhibition (functional) | = 92.3676857834974 % | 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) | = 96 % | 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 (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) | = 100 % | MMV: Inhibition of Plasmodium falciparum 3D7 at 5uM compound concentration. | ChEMBL. | No reference |
| Inhibition frequency index (IFI) (functional) | = 0 | Inhibition Frequency Index (IFI) | GSK. | 20485427 |
| 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 |
| Percent growth inhibition (functional) | = 0 % | Percent inhibition of HepG2 growth (at 10 uM) | GSK. | 20485427 |
| Percent growth inhibition (functional) | = 2 % | Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM) | GSK. | 20485427 |
| Percent growth inhibition (functional) | = 96 % | 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 |
| Potency (functional) | 1.5849 uM | PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 31.6228 uM | PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 44.6684 uM | PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Ratio (functional) | = 0.682352941176471 | 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) | = -0.2997 | 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) | = -0.2149 | 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) | = -0.0482 | 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 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) | = 6.9 | XC50 determination of P. falciparum 3D7 growth | GSK. | 20485427 |
| XC50 (functional) | = 0.12522 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 |
|---|---|---|---|
| Plasmodium berghei | ChEMBL23 | ||
| 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.
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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: CHEMBL586310
- Search by GSK
- Search by Novartis-GNF Malaria Box
Bibliographic References
1 literature reference was collected for this gene.
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