Detailed information for compound 808585
Basic information
Technical information
- TDR Targets ID: 808585
- Name: 1-(4-bromophenyl)-3-(3-chlorophenyl)urea
- MW: 325.588 | Formula: C13H10BrClN2O
-
H donors: 2
H acceptors: 1
LogP: 3.8
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(Nc1cccc(c1)Cl)Nc1ccc(cc1)Br
- InChi: 1S/C13H10BrClN2O/c14-9-4-6-11(7-5-9)16-13(18)17-12-3-1-2-10(15)8-12/h1-8H,(H2,16,17,18)
- InChiKey: UKINRRRVXPZMRM-UHFFFAOYSA-N
Network
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Synonyms
- 13142-09-1
- NSC190490
- CBMicro_011642
- ZINC00295284
- BIM-0011603.P001
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| 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 |
| Plasmodium falciparum | protein kinase 6 | Starlite/ChEMBL | No references |
| Plasmodium falciparum | protein kinase 7 | Starlite/ChEMBL | No references |
| Leishmania mexicana | glucose transporter, lmgt2 | Starlite/ChEMBL | No references |
| Plasmodium falciparum | calcium-dependent protein kinase 1 | Starlite/ChEMBL | No references |
| Plasmodium falciparum (isolate 3D7) | Calcium-dependent protein kinase 4 | Starlite/ChEMBL | No references |
| Plasmodium falciparum (isolate 3D7) | Proline--tRNA ligase | Starlite/ChEMBL | No references |
| Plasmodium falciparum | hexose transporter | Starlite/ChEMBL | No references |
| Plasmodium falciparum | lysine--tRNA ligase | 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 granulosus | calcium dependent protein kinase | 0.0036 | 0.0263 | 0.0263 |
| Trypanosoma cruzi | prolyl-tRNA synthetase, putative | 0.0044 | 0.0375 | 0.7068 |
| Brugia malayi | hypothetical protein | 0.0055 | 0.0531 | 0.0657 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0039 | 0.0304 | 0.1973 |
| Echinococcus multilocularis | calcium dependent protein kinase | 0.0036 | 0.0263 | 0.0263 |
| Plasmodium vivax | calcium-dependent protein kinase, putative | 0.0039 | 0.0297 | 0.0404 |
| Loa Loa (eye worm) | calcium/calmodulin-dependent protein kinase ID | 0.0039 | 0.0297 | 0.0297 |
| Schistosoma mansoni | tyrosine kinase | 0.0055 | 0.0531 | 0.0576 |
| Trypanosoma cruzi | extracellular receptor, putative | 0.0055 | 0.0531 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0039 | 0.0297 | 0.0297 |
| Schistosoma mansoni | glutamate receptor NMDA | 0.0055 | 0.0531 | 0.0576 |
| Echinococcus multilocularis | lysyl tRNA synthetase | 0.0028 | 0.0148 | 0.0148 |
| Schistosoma mansoni | protein kinase | 0.0039 | 0.0297 | 0.0322 |
| Loa Loa (eye worm) | sugar transporter | 0.0126 | 0.1542 | 0.1542 |
| Trypanosoma cruzi | hexose transporter, putative | 0.0039 | 0.0304 | 0.573 |
| Echinococcus granulosus | glutamate receptor ionotrophic AMPA 3 | 0.0055 | 0.0531 | 0.0531 |
| Loa Loa (eye worm) | hypothetical protein | 0.0028 | 0.0148 | 0.0148 |
| Schistosoma mansoni | glutamyl-tRNA synthetase cytoplasmic (glutamate--tRNA ligase) (glurs) | 0.0038 | 0.0286 | 0.031 |
| Plasmodium vivax | calcium-dependent protein kinase 3, putative | 0.0039 | 0.0297 | 0.0404 |
| Toxoplasma gondii | facilitative glucose transporter GT1 | 0.0126 | 0.1542 | 0.3201 |
| Plasmodium falciparum | calcium-dependent protein kinase 4 | 0.0039 | 0.0297 | 0.0404 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0304 | 0.8107 |
| Trichomonas vaginalis | lysyl-tRNA synthetase, putative | 0.0028 | 0.0148 | 0.0961 |
| Echinococcus granulosus | lysyl tRNA synthetase | 0.0028 | 0.0148 | 0.0148 |
| Echinococcus granulosus | glutamate receptor 2 | 0.0055 | 0.0531 | 0.0531 |
| Echinococcus granulosus | calcium:calmodulin dependent protein kinase type | 0.0039 | 0.0297 | 0.0297 |
| Chlamydia trachomatis | lysine--tRNA ligase | 0.0028 | 0.0148 | 0.5 |
| Echinococcus granulosus | Glutamate receptor ionotropic kainate 2 | 0.0055 | 0.0531 | 0.0531 |
| Toxoplasma gondii | prolyl-tRNA synthetase (ProRS) | 0.0044 | 0.0375 | 0.0779 |
| Brugia malayi | Bifunctional aminoacyl-tRNA synthetase | 0.0038 | 0.0286 | 0.0354 |
| Loa Loa (eye worm) | hypothetical protein | 0.0095 | 0.1099 | 0.1099 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0304 | 0.8107 |
| Echinococcus granulosus | nmda type glutamate receptor | 0.0055 | 0.0531 | 0.0531 |
| Echinococcus granulosus | calcium:calmodulin dependent protein kinase type | 0.0039 | 0.0297 | 0.0297 |
| Trypanosoma cruzi | hexose transporter, putative | 0.0039 | 0.0304 | 0.573 |
| Giardia lamblia | Lysyl-tRNA synthetase | 0.0028 | 0.0148 | 0.5182 |
| Echinococcus granulosus | GPCR family 3 C terminal | 0.0095 | 0.1099 | 0.1099 |
| Schistosoma mansoni | glutamyl-tRNA synthetase cytoplasmic (glutamate--tRNA ligase) (glurs) | 0.0038 | 0.0286 | 0.031 |
| Brugia malayi | Cam kinase protein 1 | 0.0039 | 0.0297 | 0.0368 |
| Brugia malayi | Receptor family ligand binding region containing protein | 0.0055 | 0.0531 | 0.0657 |
| Echinococcus granulosus | Glutamate receptor ionotropic kainate 2 | 0.0055 | 0.0531 | 0.0531 |
| Toxoplasma gondii | cell-cycle-associated protein kinase MAPK, putative | 0.0204 | 0.2647 | 0.5495 |
| Leishmania major | extracellular receptor, putative | 0.0055 | 0.0531 | 1 |
| Trypanosoma brucei | glucose transporter 1E | 0.0039 | 0.0304 | 0.8107 |
| Trypanosoma cruzi | hexose transporter | 0.0039 | 0.0304 | 0.573 |
| Leishmania major | lysyl-tRNA synthetase, putative | 0.0028 | 0.0148 | 0.2792 |
| Entamoeba histolytica | prolyl-tRNA synthetase, putative | 0.0038 | 0.0286 | 0.3602 |
| Mycobacterium tuberculosis | Lysyl-tRNA synthetase 1 LysS (lysine--tRNA ligase 1) (LysRS 1) (lysine translase) | 0.0024 | 0.0088 | 1 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0304 | 0.8107 |
| Schistosoma mansoni | protein kinase | 0.0039 | 0.0297 | 0.0322 |
| Loa Loa (eye worm) | hypothetical protein | 0.0055 | 0.0531 | 0.0531 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0304 | 0.8107 |
| Toxoplasma gondii | lysine-tRNA ligase | 0.0028 | 0.0148 | 0.0308 |
| Plasmodium falciparum | calcium-dependent protein kinase 5 | 0.0039 | 0.0297 | 0.0404 |
| Echinococcus multilocularis | metabotropic glutamate receptor 5 | 0.0721 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0038 | 0.0286 | 0.0286 |
| Echinococcus granulosus | solute carrier family 2 facilitated glucose | 0.0126 | 0.1542 | 0.1542 |
| Trichomonas vaginalis | lysyl-tRNA synthetase, putative | 0.0025 | 0.0099 | 0.0641 |
| Echinococcus multilocularis | receptor type guanylyl cyclase | 0.0055 | 0.0531 | 0.0531 |
| Toxoplasma gondii | protein kinase, putative | 0.0357 | 0.4817 | 1 |
| Echinococcus multilocularis | Glutamate receptor, ionotropic kainate 2 | 0.0055 | 0.0531 | 0.0531 |
| Onchocerca volvulus | 0.0055 | 0.0531 | 0.4828 | |
| Mycobacterium tuberculosis | Lysyl-tRNA synthetase 2 LysX | 0.0024 | 0.0088 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0126 | 0.1542 | 1 |
| Trypanosoma cruzi | lysyl-tRNA synthetase, putative | 0.0028 | 0.0148 | 0.2792 |
| Echinococcus granulosus | General substrate transporter | 0.0108 | 0.129 | 0.129 |
| Trypanosoma brucei | THT1 - hexose transporter, putative | 0.0039 | 0.0304 | 0.8107 |
| Echinococcus granulosus | solute carrier family 2 facilitated glucose | 0.0126 | 0.1542 | 0.1542 |
| Schistosoma mansoni | metabotropic glutamate receptor | 0.0491 | 0.6724 | 0.7295 |
| Trypanosoma brucei | THT1 - hexose transporter, putative | 0.0039 | 0.0304 | 0.8107 |
| Trichomonas vaginalis | sugar transporter, putative | 0.0039 | 0.0304 | 0.1973 |
| Leishmania major | protein kinase, putative | 0.0039 | 0.0297 | 0.5598 |
| Echinococcus multilocularis | calcium:calmodulin dependent protein kinase type | 0.0039 | 0.0297 | 0.0297 |
| Giardia lamblia | Prolyl-tRNA synthetase | 0.0038 | 0.0286 | 1 |
| Trypanosoma cruzi | hexose transporter, putative | 0.0021 | 0.0052 | 0.0977 |
| Entamoeba histolytica | protein kinase, putative | 0.0039 | 0.0297 | 0.3892 |
| Schistosoma mansoni | protein kinase | 0.0039 | 0.0297 | 0.0322 |
| Entamoeba histolytica | protein kinase, putative | 0.0039 | 0.0297 | 0.3892 |
| Loa Loa (eye worm) | hypothetical protein | 0.0055 | 0.0531 | 0.0531 |
| Toxoplasma gondii | calcium-dependent protein kinase CDPK3 | 0.0039 | 0.0297 | 0.0617 |
| Trichomonas vaginalis | prolyl-tRNA synthetase, putative | 0.0038 | 0.0286 | 0.1855 |
| Schistosoma mansoni | protein kinase | 0.0055 | 0.0531 | 0.0576 |
| Plasmodium falciparum | protein kinase 6 | 0.0536 | 0.7362 | 1 |
| Schistosoma mansoni | glucose transport protein | 0.0126 | 0.1542 | 0.1673 |
| Echinococcus multilocularis | glutamate receptor, ionotrophic, AMPA 3 | 0.0055 | 0.0531 | 0.0531 |
| Loa Loa (eye worm) | hypothetical protein | 0.0055 | 0.0531 | 0.0531 |
| Echinococcus multilocularis | General substrate transporter | 0.0108 | 0.129 | 0.129 |
| Brugia malayi | metabotropic GABA-B receptor subtype 2 | 0.0055 | 0.0531 | 0.0657 |
| Echinococcus granulosus | Glutamate receptor ionotropic kainate 2 | 0.0055 | 0.0531 | 0.0531 |
| Echinococcus granulosus | receptor type guanylyl cyclase | 0.0055 | 0.0531 | 0.0531 |
| Loa Loa (eye worm) | CAMK/CAMK2 protein kinase | 0.0039 | 0.0297 | 0.0297 |
| Echinococcus multilocularis | atrial natriuretic peptide receptor | 0.0055 | 0.0531 | 0.0531 |
| Trichomonas vaginalis | glucose transporter, putative | 0.0039 | 0.0304 | 0.1973 |
| Plasmodium falciparum | lysine--tRNA ligase | 0.0028 | 0.0148 | 0.0201 |
| Onchocerca volvulus | Atrial natriuretic peptide receptor 3 homolog | 0.0055 | 0.0531 | 0.4828 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0039 | 0.0304 | 0.1973 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0304 | 0.8107 |
| Loa Loa (eye worm) | glutamate receptor | 0.023 | 0.3024 | 0.3024 |
| Trichomonas vaginalis | glucose transporter, putative | 0.0039 | 0.0304 | 0.1973 |
| Loa Loa (eye worm) | hypothetical protein | 0.0031 | 0.0185 | 0.0185 |
| Loa Loa (eye worm) | hypothetical protein | 0.0038 | 0.0286 | 0.0286 |
| Echinococcus multilocularis | calcium:calmodulin dependent protein kinase type | 0.0039 | 0.0297 | 0.0297 |
| Echinococcus granulosus | calcium:calmodulin dependent protein kinase type 1 | 0.0039 | 0.0297 | 0.0297 |
| Brugia malayi | Calcium/calmodulin-dependent protein kinase type II alpha chain | 0.0039 | 0.0297 | 0.0368 |
| Echinococcus multilocularis | glutamyl tRNA synthetase cytoplasmic | 0.0038 | 0.0286 | 0.0286 |
| Mycobacterium ulcerans | lysyl-tRNA synthetase | 0.0028 | 0.0148 | 1 |
| Echinococcus multilocularis | nmda type glutamate receptor | 0.0055 | 0.0531 | 0.0531 |
| Loa Loa (eye worm) | hypothetical protein | 0.015 | 0.1882 | 0.1882 |
| Loa Loa (eye worm) | glutamate receptor | 0.0586 | 0.8076 | 0.8076 |
| Plasmodium falciparum | mitogen-activated protein kinase 2 | 0.0204 | 0.2647 | 0.3595 |
| Plasmodium falciparum | calcium-dependent protein kinase 1 | 0.0039 | 0.0297 | 0.0404 |
| Brugia malayi | metabotropic GABA-B receptor subtype 2 | 0.0095 | 0.1099 | 0.1361 |
| Plasmodium falciparum | calcium-dependent protein kinase 2 | 0.0039 | 0.0297 | 0.0404 |
| Loa Loa (eye worm) | RGC/RGC protein kinase | 0.0055 | 0.0531 | 0.0531 |
| Echinococcus multilocularis | solute carrier family 2 facilitated glucose | 0.0126 | 0.1542 | 0.1542 |
| Onchocerca volvulus | Metabotropic glutamate receptor homolog | 0.0095 | 0.1099 | 1 |
| Leishmania major | prolyl-tRNA synthetase, putative,bifunctional aminoacyl-tRNA synthetase, putative | 0.0044 | 0.0375 | 0.7068 |
| Plasmodium vivax | mitogen-activated protein kinase 2, putative | 0.0204 | 0.2647 | 0.3595 |
| Onchocerca volvulus | Poor gastrulation protein homolog | 0.0095 | 0.1099 | 1 |
| Plasmodium vivax | CDK-related protein kinase 6, putative | 0.0536 | 0.7362 | 1 |
| Trypanosoma brucei | THT1 - hexose transporter, putative | 0.0039 | 0.0304 | 0.8107 |
| Brugia malayi | bifunctional aminoacyl-tRNA synthetase | 0.0038 | 0.0286 | 0.0354 |
| Echinococcus granulosus | atrial natriuretic peptide receptor | 0.0055 | 0.0531 | 0.0531 |
| Echinococcus multilocularis | calcium:calmodulin dependent protein kinase type | 0.0039 | 0.0297 | 0.0297 |
| Echinococcus granulosus | solute carrier family 2 facilitated glucose | 0.0126 | 0.1542 | 0.1542 |
| Leishmania major | glucose transporter/membrane transporter D2, putative | 0.0039 | 0.0304 | 0.573 |
| Echinococcus multilocularis | glutamate receptor 2 | 0.0055 | 0.0531 | 0.0531 |
| Echinococcus granulosus | glutamate receptor 2 | 0.0055 | 0.0531 | 0.0531 |
| Plasmodium falciparum | proline--tRNA ligase | 0.0044 | 0.0375 | 0.051 |
| Trypanosoma cruzi | hexose transporter, putative | 0.0039 | 0.0304 | 0.573 |
| Trypanosoma cruzi | prolyl-tRNA synthetase, putative | 0.0044 | 0.0375 | 0.7068 |
| Echinococcus multilocularis | Glutamate receptor, ionotropic kainate 2 | 0.0055 | 0.0531 | 0.0531 |
| Trichomonas vaginalis | sugar transporter, putative | 0.0039 | 0.0304 | 0.1973 |
| Schistosoma mansoni | hypothetical protein | 0.0126 | 0.1542 | 0.1673 |
| Echinococcus multilocularis | solute carrier family 2, facilitated glucose | 0.0126 | 0.1542 | 0.1542 |
| Leishmania major | glucose transporter, lmgt3 | 0.0039 | 0.0304 | 0.573 |
| Plasmodium vivax | proline--tRNA ligase, putative | 0.0044 | 0.0375 | 0.051 |
| Loa Loa (eye worm) | metabotropic GABA-B receptor subtype 2 | 0.015 | 0.1882 | 0.1882 |
| Echinococcus granulosus | glutamyl tRNA synthetase cytoplasmic | 0.0038 | 0.0286 | 0.0286 |
| Loa Loa (eye worm) | hypothetical protein | 0.0055 | 0.0531 | 0.0531 |
| Trichomonas vaginalis | sugar transporter, putative | 0.0039 | 0.0304 | 0.1973 |
| Schistosoma mansoni | tyrosine kinase | 0.0055 | 0.0531 | 0.0576 |
| Brugia malayi | Guanylyl cyclase protein 23 | 0.0055 | 0.0531 | 0.0657 |
| Plasmodium vivax | hexose transporter | 0.0126 | 0.1542 | 0.2094 |
| Entamoeba histolytica | hypothetical protein | 0.0055 | 0.0531 | 1 |
| Schistosoma mansoni | lysyl-tRNA synthetase | 0.0028 | 0.0148 | 0.0161 |
| Schistosoma mansoni | glucose transport protein | 0.0126 | 0.1542 | 0.1673 |
| Toxoplasma gondii | calcium-dependent protein kinase CDPK2B | 0.0039 | 0.0297 | 0.0617 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0304 | 0.8107 |
| Mycobacterium leprae | Possible lysyl-tRNA synthetase 2 LysX | 0.0028 | 0.0148 | 0.3046 |
| Leishmania major | glucose transporter, lmgt2 | 0.0039 | 0.0304 | 0.573 |
| Echinococcus multilocularis | calcium:calmodulin dependent protein kinase type | 0.0039 | 0.0297 | 0.0297 |
| Schistosoma mansoni | glucose transport protein | 0.0126 | 0.1542 | 0.1673 |
| Plasmodium vivax | calcium-dependent protein kinase 1, putative | 0.0039 | 0.0297 | 0.0404 |
| Brugia malayi | Receptor family ligand binding region containing protein | 0.015 | 0.1882 | 0.2331 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0039 | 0.0297 | 0.0322 |
| Plasmodium falciparum | protein kinase 7 | 0.0357 | 0.4817 | 0.6542 |
| Leishmania major | glucose transporter, lmgt1 | 0.0039 | 0.0304 | 0.573 |
| Echinococcus multilocularis | Glutamate receptor, ionotropic kainate 2 | 0.0055 | 0.0531 | 0.0531 |
| Leishmania major | prolyl-tRNA synthetase, putative,bifunctional aminoacyl-tRNA synthetase, putative | 0.0044 | 0.0375 | 0.7068 |
| Echinococcus multilocularis | tyrosine kinase | 0.0055 | 0.0531 | 0.0531 |
| Plasmodium falciparum | hexose transporter | 0.0126 | 0.1542 | 0.2094 |
| Brugia malayi | Metabotropic glutamate receptor precursor. | 0.0586 | 0.8076 | 1 |
| Wolbachia endosymbiont of Brugia malayi | major facilitator superfamily permease | 0.0018 | 0 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.0095 | 0.1099 | 0.1193 |
| Trypanosoma brucei | lysyl-tRNA synthetase, putative | 0.0028 | 0.0148 | 0.395 |
| Echinococcus multilocularis | glutamate receptor 2 | 0.0055 | 0.0531 | 0.0531 |
| Echinococcus multilocularis | GPCR, family 3, C terminal | 0.0095 | 0.1099 | 0.1099 |
| Brugia malayi | metabotropic glutamate receptor subtype 5a (mGluR5a), putative | 0.0531 | 0.7293 | 0.903 |
| Loa Loa (eye worm) | hypothetical protein | 0.0721 | 1 | 1 |
| Brugia malayi | Sugar transporter family protein | 0.0126 | 0.1542 | 0.1909 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0304 | 0.8107 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0039 | 0.0297 | 0.1927 |
| Schistosoma mansoni | lysyl-tRNA synthetase | 0.0028 | 0.0148 | 0.0161 |
| Echinococcus multilocularis | solute carrier family 2 facilitated glucose | 0.0126 | 0.1542 | 0.1542 |
| Echinococcus multilocularis | metabotropic glutamate receptor 2 | 0.0491 | 0.6724 | 0.6724 |
| Loa Loa (eye worm) | receptor family ligand binding region containing protein | 0.015 | 0.1882 | 0.1882 |
| Brugia malayi | lysyl-tRNA synthetase | 0.0028 | 0.0148 | 0.0184 |
| Echinococcus granulosus | metabotropic glutamate receptor 2 | 0.0491 | 0.6724 | 0.6724 |
| Onchocerca volvulus | 0.0055 | 0.0531 | 0.4828 | |
| Echinococcus granulosus | solute carrier family 2 facilitated glucose | 0.0126 | 0.1542 | 0.1542 |
| Echinococcus multilocularis | solute carrier family 2 facilitated glucose | 0.0126 | 0.1542 | 0.1542 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0304 | 0.8107 |
| Loa Loa (eye worm) | hypothetical protein | 0.0055 | 0.0531 | 0.0531 |
| Plasmodium vivax | lysine--tRNA ligase, putative | 0.0028 | 0.0148 | 0.0201 |
| Plasmodium falciparum | calcium-dependent protein kinase 3 | 0.0039 | 0.0297 | 0.0404 |
| Toxoplasma gondii | calcium-dependent protein kinase CDPK2A | 0.0039 | 0.0297 | 0.0617 |
| Trypanosoma brucei | glucose transporter 2A | 0.0039 | 0.0304 | 0.8107 |
| Brugia malayi | metabotropic glutamate receptor type 2 | 0.0286 | 0.3807 | 0.4714 |
| Echinococcus granulosus | tyrosine kinase | 0.0055 | 0.0531 | 0.0531 |
| Loa Loa (eye worm) | RGC/RGC protein kinase | 0.0055 | 0.0531 | 0.0531 |
| Loa Loa (eye worm) | metabotropic glutamate receptor 8 | 0.0055 | 0.0531 | 0.0531 |
| Schistosoma mansoni | metabotropic glutamate receptor 2 3 (mglur group 2) | 0.0666 | 0.9217 | 1 |
| Trypanosoma brucei | bifunctional aminoacyl-tRNA synthetase, putative | 0.0044 | 0.0375 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0055 | 0.0531 | 0.0531 |
| Echinococcus granulosus | calcium:calmodulin dependent protein kinase type | 0.0039 | 0.0297 | 0.0297 |
| Plasmodium vivax | calcium-dependent protein kinase 4, putative | 0.0039 | 0.0297 | 0.0404 |
| Mycobacterium leprae | Probable prolyl tRNA synthetase ProS | 0.0038 | 0.0286 | 1 |
| Schistosoma mansoni | metabotropic glutamate receptor | 0.0286 | 0.3807 | 0.413 |
| Loa Loa (eye worm) | hypothetical protein | 0.0055 | 0.0531 | 0.0531 |
| Mycobacterium ulcerans | lysyl-tRNA synthetase | 0.0028 | 0.0148 | 1 |
| Trypanosoma brucei | calcium/calmodulin-dependent protein kinase, putative | 0.0039 | 0.0297 | 0.7919 |
| Loa Loa (eye worm) | RGC/RGC protein kinase | 0.0055 | 0.0531 | 0.0531 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| EC50 (functional) | 5.4884 uM | ST_JUDE: Plasmodium falciparum K1 EC50 (uM) as measured by SYBR green dye | ChEMBL. | 20485428 |
| EC50 (functional) | = 5.49 uM | Plasmodium falciparum K1 EC50 (uM) as measured by SYBR green dye | Saint Jude. | 20485428 |
| EC50 (functional) | = 15 uM | Plasmodium falciparum 3D7 EC50 (uM) as measured by SYBR green dye | Saint Jude. | 20485428 |
| EC50 (functional) | > 15 uM | ST_JUDE: Plasmodium falciparum 3D7 EC50 (uM) as measured by SYBR green dye | ChEMBL. | 20485428 |
| Growth Inhibition (functional) | = 8.8754 % | 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) | = 3587 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 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: 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: 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) | = 3.09206652641296 uM | MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). | ChEMBL. | No reference |
| IC50 (functional) | = 4 uM | MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). | ChEMBL. | No reference |
| IC50 (functional) | = 5.21193170547485 uM | MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). | ChEMBL. | No reference |
| IC50 (functional) | = 5.2119317054748535 uM | MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). | ChEMBL. | No reference |
| IC50 (functional) | = 10.1599941253662 uM | MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. | ChEMBL. | No reference |
| IC50 (functional) | = 10.159994125366211 uM | MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) 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) | = -51.255793337736 % | 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) | = -51.25579333773598 % | 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) | = -16.465847100721 % | 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) | = -16.1393372933755 % | 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) | = -16.13933729337549 % | 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) | = -5 % | MMV: Malaria Box compounds were tested for inhibition of the human ether a go-go related gene (hERG), Kv11.1 channel, using IonWorks 384-well patch clamp electrophysiology at 1.1uM (3 independent assay plates up to 12 cells per concentration). | ChEMBL. | No reference |
| Inhibition (functional) | = 11 % | 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) | = 24.2044217547454 % | 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) | = 38.6 % | MMV: Screen against Mtb, single point, non replicating, at 25uM | ChEMBL. | No reference |
| Inhibition (functional) | = 59.6 % | MMV: Screen against Mtb, single point, replicating, at 25uM | ChEMBL. | No reference |
| Inhibition (functional) | = 94 % | MMV: Inhibition of Plasmodium falciparum 3D7 at 5uM compound concentration. | ChEMBL. | No reference |
| MIC90 (functional) | = 44.6 uM | MMV: CRC and MIC90 against Mtb (replicating) | ChEMBL. | No reference |
| MIC90 (functional) | > 100 uM | MMV: CRC and MIC90 against Mtb (non replicating) | ChEMBL. | No reference |
| Percent growth inhibition (functional) | = 33.8 % | Plasmodium falciparum 3D7 % growth inhibition at 7uM as measured by SYBR green dye | Saint Jude. | 20485428 |
| Percent growth inhibition (functional) | = 50.1 % | Plasmodium falciparum 3D7 % growth inhibition at 7uM as measured by YOYO-3 red dye | Saint Jude. | 20485428 |
| Ratio (functional) | = 1.10416666666667 | 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) | = -1.0018 | 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) | = -0.1739 | 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) | = -0.1301 | 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 |
| Toxicity (functional) | = 0 | MMV: Toxicity @ 2.5 uM to newly transformed Schistosoma mansoni somules after 24 h on a scale of 0 (none) - 4 (most) as judged visually: includes short descriptors of effects (PMID:19597541). Caffrey group UCSF. | ChEMBL. | No reference |
| Toxicity (functional) | = 0 | MMV: Toxicity @ 2.5 uM to newly transformed Schistosoma mansoni somules after 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) | = 3 | MMV: Toxicity @ 2.5 uM to newly transformed Schistosoma mansoni somules after 72 h on a scale of 0 (none) - 4 (most) as judged visually: includes short descriptors of effects (PMID:19597541). Caffrey group UCSF. | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium falciparum | ChEMBL23 | 20485428 | |
| Trypanosoma brucei gambiense | |||
| Leishmania infantum | ChEMBL23 | ||
| Trypanosoma cruzi | 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: CHEMBL459199
- Search by Saint Jude
Bibliographic References
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