Detailed information for compound 779450
Basic information
Technical information
- TDR Targets ID: 779450
- Name: N'-[2-(4-chlorophenyl)quinazolin-4-yl]-N,N-di ethylpropane-1,3-diamine
- MW: 368.903 | Formula: C21H25ClN4
-
H donors: 1
H acceptors: 2
LogP: 5.28
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: CCN(CCCNc1nc(nc2c1cccc2)c1ccc(cc1)Cl)CC
- InChi: 1S/C21H25ClN4/c1-3-26(4-2)15-7-14-23-21-18-8-5-6-9-19(18)24-20(25-21)16-10-12-17(22)13-11-16/h5-6,8-13H,3-4,7,14-15H2,1-2H3,(H,23,24,25)
- InChiKey: SNXTZYJOMPIHKM-UHFFFAOYSA-N
Network
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Synonyms
- N'-[2-(4-chlorophenyl)quinazolin-4-yl]-N,N-diethyl-propane-1,3-diamine
- N'-[2-(4-chlorophenyl)-4-quinazolinyl]-N,N-diethylpropane-1,3-diamine
- 3-[[2-(4-chlorophenyl)quinazolin-4-yl]amino]propyl-diethyl-amine
- ST024094
- ChemDiv1_009383
- Neuro1_000695
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| 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 |
| Homo sapiens | solute carrier family 2 (facilitated glucose transporter), member 1 | Starlite/ChEMBL | No references |
| Plasmodium falciparum | mitogen-activated protein kinase 2 | Starlite/ChEMBL | No references |
| Plasmodium falciparum | protein kinase 6 | Starlite/ChEMBL | No references |
| Leishmania mexicana | glucose transporter, lmgt2 | Starlite/ChEMBL | No references |
| Plasmodium falciparum | protein kinase 7 | 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 |
|---|---|---|---|---|
| Schistosoma mansoni | glucose transport protein | 0.0126 | 0.2211 | 1 |
| Toxoplasma gondii | protein kinase, putative | 0.0357 | 0.6593 | 1 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0555 | 0.8107 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0148 | 0.0669 |
| Loa Loa (eye worm) | hypothetical protein | 0.0039 | 0.0545 | 0.2467 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0555 | 0.8107 |
| Toxoplasma gondii | cell-cycle-associated protein kinase MAPK, putative | 0.0204 | 0.369 | 0.5495 |
| Treponema pallidum | prolyl-tRNA synthetase | 0.0013 | 0.0065 | 0.5 |
| Trypanosoma cruzi | prolyl-tRNA synthetase, putative | 0.0044 | 0.065 | 1 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0555 | 0.8107 |
| Plasmodium vivax | calcium-dependent protein kinase, putative | 0.0039 | 0.0546 | 0.0404 |
| Schistosoma mansoni | hypothetical protein | 0.0126 | 0.2211 | 1 |
| Echinococcus multilocularis | calcium:calmodulin dependent protein kinase type | 0.0039 | 0.0545 | 0.2467 |
| Schistosoma mansoni | protein kinase | 0.0039 | 0.0545 | 0.2467 |
| Echinococcus granulosus | solute carrier family 22 | 0.0018 | 0.0148 | 0.0669 |
| Echinococcus granulosus | solute carrier family 2 facilitated glucose | 0.0126 | 0.2211 | 1 |
| Echinococcus multilocularis | solute carrier family 2 facilitated glucose | 0.0126 | 0.2211 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0148 | 0.0669 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0555 | 0.8107 |
| Schistosoma mansoni | sugar transporter | 0.0018 | 0.0148 | 0.0669 |
| Onchocerca volvulus | 0.0018 | 0.0148 | 1 | |
| Echinococcus multilocularis | General substrate transporter | 0.0108 | 0.1874 | 0.8473 |
| Onchocerca volvulus | 0.0018 | 0.0148 | 1 | |
| Plasmodium vivax | proline--tRNA ligase, putative | 0.0044 | 0.065 | 0.051 |
| Toxoplasma gondii | lysine-tRNA ligase | 0.0028 | 0.0346 | 0.0308 |
| Trichomonas vaginalis | lysyl-tRNA synthetase, putative | 0.0025 | 0.028 | 0.0641 |
| Loa Loa (eye worm) | major facilitator superfamily transporter | 0.0018 | 0.0148 | 0.0669 |
| Onchocerca volvulus | 0.0018 | 0.0148 | 1 | |
| Echinococcus granulosus | calcium:calmodulin dependent protein kinase type | 0.0039 | 0.0545 | 0.2467 |
| Echinococcus multilocularis | solute carrier family 2 facilitated glucose | 0.0126 | 0.2211 | 1 |
| Echinococcus granulosus | calcium dependent protein kinase | 0.0036 | 0.05 | 0.2261 |
| Onchocerca volvulus | 0.0018 | 0.0148 | 1 | |
| Schistosoma mansoni | glucose transport protein | 0.0126 | 0.2211 | 1 |
| Onchocerca volvulus | 0.0018 | 0.0148 | 1 | |
| Echinococcus granulosus | calcium:calmodulin dependent protein kinase type | 0.0039 | 0.0545 | 0.2467 |
| Schistosoma mansoni | glutamyl-tRNA synthetase cytoplasmic (glutamate--tRNA ligase) (glurs) | 0.0038 | 0.0531 | 0.2399 |
| Trypanosoma brucei | calcium/calmodulin-dependent protein kinase, putative | 0.0039 | 0.0545 | 0.7919 |
| Mycobacterium tuberculosis | Lysyl-tRNA synthetase 2 LysX | 0.0024 | 0.0265 | 1 |
| Loa Loa (eye worm) | CAMK/CAMK2 protein kinase | 0.0039 | 0.0545 | 0.2467 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0148 | 0.0669 |
| Echinococcus granulosus | solute carrier family 2 facilitated glucose | 0.0126 | 0.2211 | 1 |
| Brugia malayi | Major Facilitator Superfamily protein | 0.0018 | 0.0148 | 0.0669 |
| Mycobacterium ulcerans | sugar transporter | 0.0018 | 0.0148 | 0.2954 |
| Onchocerca volvulus | 0.0018 | 0.0148 | 1 | |
| Echinococcus multilocularis | solute carrier family 22 | 0.0018 | 0.0148 | 0.0669 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0148 | 0.0669 |
| Chlamydia trachomatis | lysine--tRNA ligase | 0.0028 | 0.0346 | 1 |
| Trypanosoma brucei | THT1 - hexose transporter, putative | 0.0039 | 0.0555 | 0.8107 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0148 | 0.0669 |
| Trypanosoma brucei | THT1 - hexose transporter, putative | 0.0039 | 0.0555 | 0.8107 |
| Plasmodium falciparum | protein kinase 7 | 0.0357 | 0.6593 | 0.6542 |
| Echinococcus granulosus | calcium:calmodulin dependent protein kinase type | 0.0039 | 0.0545 | 0.2467 |
| Plasmodium falciparum | calcium-dependent protein kinase 3 | 0.0039 | 0.0546 | 0.0404 |
| Toxoplasma gondii | facilitative glucose transporter GT1 | 0.0126 | 0.2211 | 0.3201 |
| Trypanosoma cruzi | hexose transporter, putative | 0.0039 | 0.0555 | 0.8107 |
| Echinococcus multilocularis | solute carrier family 22 | 0.0018 | 0.0148 | 0.0669 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0126 | 0.2211 | 1 |
| Schistosoma mansoni | protein kinase | 0.0039 | 0.0545 | 0.2467 |
| Plasmodium vivax | hexose transporter | 0.0126 | 0.2211 | 0.2094 |
| Echinococcus granulosus | glutamyl tRNA synthetase cytoplasmic | 0.0038 | 0.0531 | 0.2399 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0555 | 0.8107 |
| Brugia malayi | hypothetical protein | 0.0018 | 0.0148 | 0.0669 |
| Brugia malayi | Cam kinase protein 1 | 0.0039 | 0.0545 | 0.2467 |
| Brugia malayi | hypothetical protein | 0.0018 | 0.0148 | 0.0669 |
| Schistosoma mansoni | sugar transporter | 0.0018 | 0.0148 | 0.0669 |
| Echinococcus multilocularis | calcium dependent protein kinase | 0.0036 | 0.05 | 0.2261 |
| Onchocerca volvulus | 0.0018 | 0.0148 | 1 | |
| Echinococcus granulosus | lysyl tRNA synthetase | 0.0028 | 0.0346 | 0.1566 |
| Schistosoma mansoni | protein kinase | 0.0039 | 0.0545 | 0.2467 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0039 | 0.0555 | 0.1973 |
| Trypanosoma cruzi | hexose transporter | 0.0039 | 0.0555 | 0.8107 |
| Trichomonas vaginalis | glucose transporter, putative | 0.0039 | 0.0555 | 0.1973 |
| Onchocerca volvulus | 0.0018 | 0.0148 | 1 | |
| Trypanosoma brucei | lysyl-tRNA synthetase, putative | 0.0028 | 0.0346 | 0.395 |
| Loa Loa (eye worm) | sugar transporter | 0.0126 | 0.2211 | 1 |
| Echinococcus multilocularis | solute carrier family 2, facilitated glucose | 0.0126 | 0.2211 | 1 |
| Plasmodium falciparum | mitogen-activated protein kinase 2 | 0.0204 | 0.369 | 0.3595 |
| Plasmodium falciparum | calcium-dependent protein kinase 4 | 0.0039 | 0.0546 | 0.0404 |
| Plasmodium vivax | calcium-dependent protein kinase 4, putative | 0.0039 | 0.0546 | 0.0404 |
| Mycobacterium ulcerans | integral membrane transport protein | 0.0018 | 0.0148 | 0.2954 |
| Echinococcus granulosus | solute carrier family 22 | 0.0018 | 0.0148 | 0.0669 |
| Trypanosoma cruzi | hexose transporter, putative | 0.0039 | 0.0555 | 0.8107 |
| Echinococcus multilocularis | solute carrier family 2 facilitated glucose | 0.0126 | 0.2211 | 1 |
| Echinococcus multilocularis | solute carrier family 22 | 0.0018 | 0.0148 | 0.0669 |
| Trypanosoma brucei | bifunctional aminoacyl-tRNA synthetase, putative | 0.0044 | 0.065 | 1 |
| Echinococcus granulosus | solute carrier family 22 | 0.0018 | 0.0148 | 0.0669 |
| Plasmodium vivax | calcium-dependent protein kinase 3, putative | 0.0039 | 0.0546 | 0.0404 |
| Plasmodium falciparum | proline--tRNA ligase | 0.0044 | 0.065 | 0.051 |
| Mycobacterium ulcerans | lysyl-tRNA synthetase | 0.0028 | 0.0346 | 1 |
| Leishmania major | protein kinase, putative | 0.0039 | 0.0545 | 0.7919 |
| Entamoeba histolytica | prolyl-tRNA synthetase, putative | 0.0038 | 0.0531 | 0.9253 |
| Trypanosoma cruzi | lysyl-tRNA synthetase, putative | 0.0028 | 0.0346 | 0.395 |
| Echinococcus granulosus | calcium:calmodulin dependent protein kinase type 1 | 0.0039 | 0.0545 | 0.2467 |
| Trypanosoma cruzi | prolyl-tRNA synthetase, putative | 0.0044 | 0.065 | 1 |
| Mycobacterium leprae | Possible lysyl-tRNA synthetase 2 LysX | 0.0028 | 0.0346 | 0.3046 |
| Schistosoma mansoni | glutamyl-tRNA synthetase cytoplasmic (glutamate--tRNA ligase) (glurs) | 0.0038 | 0.0531 | 0.2399 |
| Trypanosoma cruzi | hexose transporter, putative | 0.0021 | 0.0217 | 0.1383 |
| Trypanosoma brucei | glucose transporter 1E | 0.0039 | 0.0555 | 0.8107 |
| Mycobacterium leprae | Probable prolyl tRNA synthetase ProS | 0.0038 | 0.0531 | 1 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0555 | 0.8107 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0555 | 0.8107 |
| Trichomonas vaginalis | prolyl-tRNA synthetase, putative | 0.0038 | 0.0531 | 0.1855 |
| Echinococcus granulosus | solute carrier family 2 facilitated glucose | 0.0126 | 0.2211 | 1 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0555 | 0.8107 |
| Schistosoma mansoni | lysyl-tRNA synthetase | 0.0028 | 0.0346 | 0.1566 |
| Brugia malayi | Bifunctional aminoacyl-tRNA synthetase | 0.0038 | 0.0531 | 0.2399 |
| Plasmodium falciparum | lysine--tRNA ligase | 0.0028 | 0.0346 | 0.0201 |
| Plasmodium vivax | lysine--tRNA ligase, putative | 0.0028 | 0.0346 | 0.0201 |
| Trypanosoma brucei | glucose transporter 2A | 0.0039 | 0.0555 | 0.8107 |
| Plasmodium falciparum | calcium-dependent protein kinase 1 | 0.0039 | 0.0546 | 0.0404 |
| Brugia malayi | Sugar transporter family protein | 0.0126 | 0.2211 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0148 | 0.0669 |
| Leishmania major | prolyl-tRNA synthetase, putative,bifunctional aminoacyl-tRNA synthetase, putative | 0.0044 | 0.065 | 1 |
| Brugia malayi | major facilitator superfamily protein | 0.0018 | 0.0148 | 0.0669 |
| Plasmodium vivax | CDK-related protein kinase 6, putative | 0.0536 | 1 | 1 |
| Trichomonas vaginalis | lysyl-tRNA synthetase, putative | 0.0028 | 0.0346 | 0.0961 |
| Echinococcus multilocularis | calcium:calmodulin dependent protein kinase type | 0.0039 | 0.0545 | 0.2467 |
| Giardia lamblia | Lysyl-tRNA synthetase | 0.0028 | 0.0346 | 0.5182 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0148 | 0.0669 |
| Echinococcus granulosus | General substrate transporter | 0.0108 | 0.1874 | 0.8473 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0039 | 0.0545 | 0.1927 |
| Loa Loa (eye worm) | sugar transporter | 0.0018 | 0.0148 | 0.0669 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0148 | 0.0669 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0039 | 0.0555 | 0.1973 |
| Schistosoma mansoni | sugar transporter | 0.0018 | 0.0148 | 0.0669 |
| Mycobacterium ulcerans | lysyl-tRNA synthetase | 0.0028 | 0.0346 | 1 |
| Trypanosoma brucei | THT1 - hexose transporter, putative | 0.0039 | 0.0555 | 0.8107 |
| Echinococcus multilocularis | calcium:calmodulin dependent protein kinase type | 0.0039 | 0.0545 | 0.2467 |
| Plasmodium falciparum | calcium-dependent protein kinase 5 | 0.0039 | 0.0546 | 0.0404 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0039 | 0.0545 | 0.2467 |
| Leishmania major | glucose transporter, lmgt2 | 0.0039 | 0.0555 | 0.8107 |
| Schistosoma mansoni | glucose transport protein | 0.0126 | 0.2211 | 1 |
| Trichomonas vaginalis | sugar transporter, putative | 0.0039 | 0.0555 | 0.1973 |
| Schistosoma mansoni | glucose transporter | 0.0018 | 0.0148 | 0.0669 |
| Brugia malayi | Sugar transporter family protein | 0.0018 | 0.0148 | 0.0669 |
| Schistosoma mansoni | sugar transporter | 0.0018 | 0.0148 | 0.0669 |
| Echinococcus granulosus | solute carrier family 2 facilitated glucose | 0.0126 | 0.2211 | 1 |
| Onchocerca volvulus | 0.0018 | 0.0148 | 1 | |
| Onchocerca volvulus | 0.0018 | 0.0148 | 1 | |
| Leishmania major | glucose transporter, lmgt3 | 0.0039 | 0.0555 | 0.8107 |
| Trichomonas vaginalis | sugar transporter, putative | 0.0039 | 0.0555 | 0.1973 |
| Echinococcus multilocularis | synaptic vesicle 2 protein | 0.0018 | 0.0148 | 0.0669 |
| Onchocerca volvulus | 0.0018 | 0.0148 | 1 | |
| Mycobacterium tuberculosis | Lysyl-tRNA synthetase 1 LysS (lysine--tRNA ligase 1) (LysRS 1) (lysine translase) | 0.0024 | 0.0265 | 1 |
| Brugia malayi | Sugar transporter family protein | 0.0018 | 0.0148 | 0.0669 |
| Loa Loa (eye worm) | bifunctional aminoacyl-tRNA synthetase | 0.0016 | 0.0106 | 0.0479 |
| Plasmodium vivax | mitogen-activated protein kinase 2, putative | 0.0204 | 0.369 | 0.3595 |
| Loa Loa (eye worm) | calcium/calmodulin-dependent protein kinase ID | 0.0039 | 0.0545 | 0.2467 |
| Brugia malayi | major facilitator superfamily protein | 0.0018 | 0.0148 | 0.0669 |
| Onchocerca volvulus | 0.0018 | 0.0148 | 1 | |
| Echinococcus granulosus | synaptic vesicle 2 protein | 0.0018 | 0.0148 | 0.0669 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0148 | 0.0669 |
| Trypanosoma cruzi | hexose transporter, putative | 0.0039 | 0.0555 | 0.8107 |
| Echinococcus multilocularis | glutamyl tRNA synthetase cytoplasmic | 0.0038 | 0.0531 | 0.2399 |
| Leishmania major | prolyl-tRNA synthetase, putative,bifunctional aminoacyl-tRNA synthetase, putative | 0.0044 | 0.065 | 1 |
| Echinococcus multilocularis | Sugar transporter ERD6 protein | 0.0018 | 0.0148 | 0.0669 |
| Toxoplasma gondii | calcium-dependent protein kinase CDPK3 | 0.0039 | 0.0546 | 0.0617 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0148 | 0.0669 |
| Schistosoma mansoni | lysyl-tRNA synthetase | 0.0028 | 0.0346 | 0.1566 |
| Onchocerca volvulus | Putative transporter | 0.0018 | 0.0148 | 1 |
| Toxoplasma gondii | prolyl-tRNA synthetase (ProRS) | 0.0044 | 0.065 | 0.0779 |
| Mycobacterium ulcerans | fusion protein of transposase for IS2606 and sialic acid-transport integral membrane protein NanT | 0.0018 | 0.0148 | 0.2954 |
| Loa Loa (eye worm) | hypothetical protein | 0.0038 | 0.0531 | 0.2399 |
| Brugia malayi | Calcium/calmodulin-dependent protein kinase type II alpha chain | 0.0039 | 0.0545 | 0.2467 |
| Loa Loa (eye worm) | hypothetical protein | 0.0038 | 0.0531 | 0.2399 |
| Brugia malayi | Major Facilitator Superfamily protein | 0.0018 | 0.0148 | 0.0669 |
| Loa Loa (eye worm) | hypothetical protein | 0.0031 | 0.0395 | 0.1789 |
| Plasmodium vivax | calcium-dependent protein kinase 1, putative | 0.0039 | 0.0546 | 0.0404 |
| Toxoplasma gondii | calcium-dependent protein kinase CDPK2B | 0.0039 | 0.0546 | 0.0617 |
| Leishmania major | lysyl-tRNA synthetase, putative | 0.0028 | 0.0346 | 0.395 |
| Brugia malayi | hypothetical protein | 0.0018 | 0.0148 | 0.0669 |
| Onchocerca volvulus | 0.0018 | 0.0148 | 1 | |
| Wolbachia endosymbiont of Brugia malayi | major facilitator superfamily permease | 0.0018 | 0.0148 | 0.5 |
| Leishmania major | glucose transporter, lmgt1 | 0.0039 | 0.0555 | 0.8107 |
| Toxoplasma gondii | calcium-dependent protein kinase CDPK2A | 0.0039 | 0.0546 | 0.0617 |
| Echinococcus multilocularis | lysyl tRNA synthetase | 0.0028 | 0.0346 | 0.1566 |
| Leishmania major | glucose transporter/membrane transporter D2, putative | 0.0039 | 0.0555 | 0.8107 |
| Plasmodium falciparum | hexose transporter | 0.0126 | 0.2211 | 0.2094 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0148 | 0.0669 |
| Brugia malayi | lysyl-tRNA synthetase | 0.0028 | 0.0346 | 0.1566 |
| Echinococcus multilocularis | solute carrier family 22 | 0.0018 | 0.0148 | 0.0669 |
| Entamoeba histolytica | protein kinase, putative | 0.0039 | 0.0545 | 1 |
| Onchocerca volvulus | 0.0018 | 0.0148 | 1 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0148 | 0.0669 |
| Loa Loa (eye worm) | major facilitator superfamily transporter | 0.0018 | 0.0148 | 0.0669 |
| Brugia malayi | Major Facilitator Superfamily protein | 0.0018 | 0.0148 | 0.0669 |
| Brugia malayi | bifunctional aminoacyl-tRNA synthetase | 0.0038 | 0.0531 | 0.2399 |
| Trichomonas vaginalis | glucose transporter, putative | 0.0039 | 0.0555 | 0.1973 |
| Echinococcus granulosus | Sugar transporter ERD6 protein | 0.0018 | 0.0148 | 0.0669 |
| Giardia lamblia | Prolyl-tRNA synthetase | 0.0038 | 0.0531 | 1 |
| Echinococcus multilocularis | calcium:calmodulin dependent protein kinase type | 0.0039 | 0.0545 | 0.2467 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0148 | 0.0669 |
| Entamoeba histolytica | protein kinase, putative | 0.0039 | 0.0545 | 1 |
| Onchocerca volvulus | 0.0018 | 0.0148 | 1 | |
| Schistosoma mansoni | nuclear transcription factor X-box binding 1 (nfx1) | 0.0018 | 0.0148 | 0.0669 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0148 | 0.0669 |
| Trichomonas vaginalis | sugar transporter, putative | 0.0039 | 0.0555 | 0.1973 |
| Echinococcus granulosus | solute carrier family 22 | 0.0018 | 0.0148 | 0.0669 |
| Loa Loa (eye worm) | hypothetical protein | 0.0028 | 0.0346 | 0.1566 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0148 | 0.0669 |
| Mycobacterium ulcerans | sugar-transport integral membrane protein SugI | 0.0018 | 0.0148 | 0.2954 |
| Plasmodium falciparum | calcium-dependent protein kinase 2 | 0.0039 | 0.0546 | 0.0404 |
| Onchocerca volvulus | 0.0018 | 0.0148 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| EC50 (functional) | = 15 uM | Plasmodium falciparum 3D7 EC50 (uM) as measured by SYBR green dye | Saint Jude. | 20485428 |
| EC50 (functional) | = 15 uM | Plasmodium falciparum K1 EC50 (uM) as measured by SYBR green dye | Saint Jude. | 20485428 |
| EC50 (functional) | > 15 uM | ST_JUDE: Plasmodium falciparum K1 EC50 (uM) as measured by SYBR green dye | ChEMBL. | 20485428 |
| EC50 (functional) | > 15 uM | ST_JUDE: Plasmodium falciparum 3D7 EC50 (uM) as measured by SYBR green dye | ChEMBL. | 20485428 |
| Growth Inhibition (functional) | = 7.9964 % | 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) | = 424.8 nM | MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr Green I Fluorescence assay. Starting conditions were 1% trophozoite synchronised parasites at 2% haematocrit. Fluorescence detection completed after 48hr incubation at 37 degrees C under 1% O2, 3% CO2 and balance N2. | ChEMBL. | No reference |
| IC50 (functional) | = 6745 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) | = 6745 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) | = 11682 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) | = 0.25 uM | MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). | ChEMBL. | No reference |
| IC50 (functional) | = 0.270983904600143 uM | MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT 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: 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) | = 4 uM | MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. | ChEMBL. | No reference |
| IC50 (functional) | = 8.559703826904297 uM | MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). | ChEMBL. | No reference |
| IC50 (functional) | = 8.5597038269043 uM | MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). | ChEMBL. | No reference |
| IC50 | = 15.770611763000488 uM | MMV: Cytotoxicity against human fibroblasts (MRC-5) cells. | 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 |
| Inhibition (functional) | = -49.2216636586748 % | 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) | = -30.51036405066605 % | 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) | = -30.510364050666 % | 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) | = -19.1577870356506 % | 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) | = -4.545581927801724 % | 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) | = -4.54558192780172 % | 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) | = 17.1 % | MMV: Screen against Mtb, single point, non replicating, at 25uM | ChEMBL. | No reference |
| Inhibition (functional) | = 92 % | MMV: Inhibition of Plasmodium falciparum 3D7 at 5uM compound concentration. | ChEMBL. | No reference |
| Inhibition (functional) | = 94 % | 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) | = 95.3 % | MMV: Screen against Mtb, single point, replicating, at 25uM | ChEMBL. | No reference |
| LD50 | = 2.72 uM | MMV: Cytotoxicity CRC and LD50 against HepG2 | ChEMBL. | No reference |
| MIC90 (functional) | = 24.7 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 |
| Motility (functional) | = 56 | MMV: Motility assay. Percent change (relative to DMSO controls) @ 5 uM of movement of 4-5 Schistosoma mansoni adult males after 72 h as measured by the Consensus Voting Luminance Difference algorithm available on WormAssay (PMID:22303493). Occasional incongruence ocurrs between the motility scores and the visually adjudicated 'toxicity scores'. In these cases the 'toxicity score' should be prioritized. Only those Malaria box 'Drug-like' cpds yielding the most severe phenotypes vs. somules were tested. Caffrey group UCSF. | ChEMBL. | No reference |
| Motility (functional) | = 86.7 | MMV: Motility assay. Percent change (relative to DMSO controls) @ 5 uM of movement of 4-5 Schistosoma mansoni adult males after 24 h as measured by the Consensus Voting Luminance Difference algorithm available on WormAssay (PMID:22303493). Occasional incongruence ocurrs between the motility scores and the visually adjudicated 'toxicity scores'. In these cases the 'toxicity score' should be prioritized. Only those Malaria box 'Drug-like' cpds yielding the most severe phenotypes vs. somules were tested. Caffrey group UCSF. | ChEMBL. | No reference |
| Motility (functional) | = 99.5 | MMV: Motility assay. Percent change (relative to DMSO controls) @ 5 uM of movement of 4-5 Schistosoma mansoni adult males after 48 h as measured by the Consensus Voting Luminance Difference algorithm available on WormAssay (PMID:22303493). Occasional incongruence ocurrs between the motility scores and the visually adjudicated 'toxicity scores'. In these cases the 'toxicity score' should be prioritized. Only those Malaria box 'Drug-like' cpds yielding the most severe phenotypes vs. somules were tested. Caffrey group UCSF. | ChEMBL. | No reference |
| Percent growth inhibition (functional) | = 28.5 % | Plasmodium falciparum 3D7 % growth inhibition at 7uM as measured by SYBR green dye | Saint Jude. | 20485428 |
| Percent growth inhibition (functional) | = 32.7 % | Plasmodium falciparum 3D7 % growth inhibition at 7uM as measured by YOYO-3 red dye | Saint Jude. | 20485428 |
| Ratio (functional) | = 1.05454545454545 | 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) | = -0.0397 | 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) | = -0.029 | 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) | = 0.0809 | MMV: Growth assays were conducted using the prototrophic S. cerevisiae strain JHY222. Each MMV compound (0.1 mM) was tested in minimal media containing dextrose as a carbon source (Yeast Nitrogen Base, Dextrose; YNBD). The growth rate in the presence of each MMV compound was calculated as follows: (i) the first 10 OD readings were averaged and subtracted from all OD readings of the corresponding curve to set the baseline of the growth curve to zero, and (ii) the area under the curve (AUC) was then calculated as the sum of all OD readings. AUC was calculated following 80 OD readings, corresponding to roughly 20 h of growth. A relative growth value was calculated as follows: AUC(DRUG) - AUC(DMSO)/AUC(DMSO); where AUC(DMSO) represents growth measured in a DMSO control well that was on the same microtiter plate of the drug-treated culture. A relative growth value near zero means the compound had little or no effect on growth, whereas a value near -1 means the compound strongly or completely inhibited growth. | ChEMBL. | No reference |
| Toxicity (functional) | = 0 | MMV: Toxicity @ 5 uM to 4-5 Schistosoma mansoni adult males after 48 h on a scale of 0 (none) - 4 (most). Includes short descriptors of effects as judged visually (PMID:19597541). Only those Malaria box 'drug-like' cpds yielding the most severe phenotypes vs. somules were tested. Caffrey group UCSF. | ChEMBL. | No reference |
| Toxicity (functional) | = 0 | MMV: Toxicity @ 5 uM to 4-5 Schistosoma mansoni adult males after 24 h on a scale of 0 (none) - 4 (most). Includes short descriptors of effects as judged visually (PMID:19597541). Only those Malaria box 'drug-like' cpds yielding the most severe phenotypes vs. somules were tested. Caffrey group UCSF. | ChEMBL. | No reference |
| Toxicity (functional) | = 0 | MMV: Toxicity @ 5 uM to 4-5 Schistosoma mansoni adult males after 72 h on a scale of 0 (none) - 4 (most). Includes short descriptors of effects as judged visually (PMID:19597541). Only those Malaria box 'drug-like' cpds yielding the most severe phenotypes vs. somules were tested. Caffrey group UCSF. | ChEMBL. | No reference |
| Toxicity (functional) | = 2 | 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) | = 4 | 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) | = 4 | 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 |
|---|---|---|---|
| Leishmania infantum | ChEMBL23 | ||
| Plasmodium falciparum | ChEMBL23 | 20485428 | |
| Trypanosoma cruzi | ChEMBL23 | ||
| Trypanosoma brucei gambiense | |||
| Homo sapiens | 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: CHEMBL602312
- Search by Saint Jude
Bibliographic References
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