Detailed information for compound 591697
Basic information
Technical information
- TDR Targets ID: 591697
- Name: 6-bromo-N-[3-(4-piperidin-1-ylpiperidin-1-yl) propyl]-2H-chromene-3-carboxamide
- MW: 462.423 | Formula: C23H32BrN3O2
-
H donors: 1
H acceptors: 1
LogP: 3.77
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: Brc1ccc2c(c1)C=C(CO2)C(=O)NCCCN1CCC(CC1)N1CCCCC1
- InChi: 1S/C23H32BrN3O2/c24-20-5-6-22-18(16-20)15-19(17-29-22)23(28)25-9-4-10-26-13-7-21(8-14-26)27-11-2-1-3-12-27/h5-6,15-16,21H,1-4,7-14,17H2,(H,25,28)
- InChiKey: SNLLGJBMDQWSKR-UHFFFAOYSA-N
Network
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Synonyms
- 6-bromo-N-[3-[4-(1-piperidyl)-1-piperidyl]propyl]-2H-chromene-3-carboxamide
- 6-bromo-N-[3-[4-(1-piperidyl)-1-piperidinyl]propyl]-2H-chromene-3-carboxamide
- 6-bromo-N-[3-(4-piperidino-1-piperidyl)propyl]-2H-chromene-3-carboxamide
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 |
|---|---|---|---|---|
| Brugia malayi | Inositol-1 | 0.0036 | 0.039 | 0.0851 |
| Echinococcus granulosus | histone lysine methyltransferase setb | 0.0017 | 0.0027 | 0.0009 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0042 | 0.0097 |
| Schistosoma mansoni | nuclear transcription factor X-box binding 1 (nfx1) | 0.0018 | 0.0042 | 0.0096 |
| Trypanosoma brucei | THT1 - hexose transporter, putative | 0.0039 | 0.0454 | 0.073 |
| Plasmodium vivax | lysine--tRNA ligase, putative | 0.0028 | 0.0243 | 0.0201 |
| Trichomonas vaginalis | D-aminoacylase, putative | 0.0071 | 0.107 | 0.4928 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0042 | 0.0097 |
| Schistosoma mansoni | family S12 unassigned peptidase (S12 family) | 0.0071 | 0.107 | 0.4368 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0042 | 0.0097 |
| Echinococcus granulosus | solute carrier family 22 | 0.0018 | 0.0042 | 0.0027 |
| Plasmodium falciparum | calcium-dependent protein kinase 5 | 0.0039 | 0.0445 | 0.0404 |
| Echinococcus multilocularis | zinc finger protein | 0.0019 | 0.0075 | 0.0065 |
| Loa Loa (eye worm) | CAMK/CAMK2 protein kinase | 0.0039 | 0.0444 | 0.1016 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0039 | 0.0454 | 0.1973 |
| Leishmania major | glucose transporter, lmgt3 | 0.0039 | 0.0454 | 0.073 |
| Mycobacterium tuberculosis | Probable conserved lipoprotein | 0.0071 | 0.107 | 0.1223 |
| Mycobacterium ulcerans | lysyl-tRNA synthetase | 0.0028 | 0.0243 | 0.0714 |
| Leishmania major | glucose transporter/membrane transporter D2, putative | 0.0039 | 0.0454 | 0.073 |
| Trypanosoma brucei | THT1 - hexose transporter, putative | 0.0039 | 0.0454 | 0.073 |
| Echinococcus multilocularis | solute carrier family 22 | 0.0018 | 0.0042 | 0.0027 |
| Loa Loa (eye worm) | inositol-1 | 0.0036 | 0.039 | 0.0892 |
| Trypanosoma cruzi | mitochondrial DNA polymerase beta-PAK, putative | 0.0044 | 0.0541 | 0.0886 |
| Echinococcus granulosus | methyl CpG binding domain protein 2 | 0.0017 | 0.0027 | 0.0009 |
| Brugia malayi | Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative | 0.0071 | 0.107 | 0.2415 |
| Mycobacterium leprae | Probable prolyl tRNA synthetase ProS | 0.0038 | 0.0429 | 0.2949 |
| Brugia malayi | Bromodomain containing protein | 0.0074 | 0.1133 | 0.2559 |
| Trypanosoma brucei | mitochondrial DNA polymerase beta-PAK | 0.0147 | 0.2529 | 0.4414 |
| Schistosoma mansoni | glucose transport protein | 0.0126 | 0.2128 | 0.8766 |
| Trypanosoma brucei | lysyl-tRNA synthetase, putative | 0.0028 | 0.0243 | 0.0356 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0042 | 0.0097 |
| Schistosoma mansoni | glucose transport protein | 0.0126 | 0.2128 | 0.8766 |
| Leishmania major | prolyl-tRNA synthetase, putative,bifunctional aminoacyl-tRNA synthetase, putative | 0.0044 | 0.055 | 0.0901 |
| Schistosoma mansoni | inositol monophosphatase | 0.0036 | 0.039 | 0.154 |
| Loa Loa (eye worm) | hypothetical protein | 0.0038 | 0.0433 | 0.0992 |
| Trypanosoma cruzi | hexose transporter, putative | 0.0021 | 0.0113 | 0.0125 |
| Schistosoma mansoni | glutamyl-tRNA synthetase cytoplasmic (glutamate--tRNA ligase) (glurs) | 0.0038 | 0.0429 | 0.1704 |
| Mycobacterium leprae | Probable lipase LipE | 0.0071 | 0.107 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0071 | 0.107 | 0.2448 |
| Trypanosoma cruzi | prolyl-tRNA synthetase, putative | 0.0044 | 0.055 | 0.0901 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0454 | 0.073 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0042 | 0.0097 |
| Echinococcus granulosus | synaptic vesicle 2 protein | 0.0018 | 0.0042 | 0.0027 |
| Echinococcus granulosus | calcium:calmodulin dependent protein kinase type 1 | 0.0039 | 0.0444 | 0.0499 |
| Loa Loa (eye worm) | Smad1 | 0.0017 | 0.0019 | 0.0044 |
| Loa Loa (eye worm) | hypothetical protein | 0.0031 | 0.0293 | 0.067 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0126 | 0.2128 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0042 | 0.0097 |
| Schistosoma mansoni | protein kinase | 0.0039 | 0.0444 | 0.1767 |
| Echinococcus multilocularis | solute carrier family 2 facilitated glucose | 0.0126 | 0.2128 | 0.2478 |
| Schistosoma mansoni | zinc finger protein | 0.0019 | 0.0075 | 0.0231 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0454 | 0.073 |
| Loa Loa (eye worm) | major facilitator superfamily transporter | 0.0018 | 0.0042 | 0.0097 |
| Trichomonas vaginalis | D-aminoacylase, putative | 0.0071 | 0.107 | 0.4928 |
| Schistosoma mansoni | sugar transporter | 0.0018 | 0.0042 | 0.0096 |
| Echinococcus multilocularis | bromodomain adjacent to zinc finger domain | 0.0059 | 0.0841 | 0.0965 |
| Echinococcus granulosus | glutamyl tRNA synthetase cytoplasmic | 0.0038 | 0.0429 | 0.0482 |
| Toxoplasma gondii | inositol(myo)-1(or 4)-monophosphatase 2, putative | 0.0036 | 0.039 | 0.0533 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0454 | 0.073 |
| Trichomonas vaginalis | sugar transporter, putative | 0.0039 | 0.0454 | 0.1973 |
| Loa Loa (eye worm) | hypothetical protein | 0.0028 | 0.0243 | 0.0556 |
| Schistosoma mansoni | inositol monophosphatase | 0.0036 | 0.039 | 0.154 |
| Loa Loa (eye worm) | hypothetical protein | 0.0038 | 0.0429 | 0.0982 |
| Brugia malayi | hypothetical protein | 0.0018 | 0.0042 | 0.0053 |
| Echinococcus granulosus | bromodomain adjacent to zinc finger domain | 0.0059 | 0.0841 | 0.0965 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0042 | 0.0097 |
| Trypanosoma cruzi | hypothetical protein, conserved | 0.0071 | 0.107 | 0.1824 |
| Mycobacterium tuberculosis | Probable hydrolase | 0.0071 | 0.107 | 0.1223 |
| Loa Loa (eye worm) | MH2 domain-containing protein | 0.0243 | 0.437 | 1 |
| Trichomonas vaginalis | lysyl-tRNA synthetase, putative | 0.0028 | 0.0243 | 0.0961 |
| Leishmania major | glucose transporter, lmgt2 | 0.0039 | 0.0454 | 0.073 |
| Trichomonas vaginalis | sugar transporter, putative | 0.0039 | 0.0454 | 0.1973 |
| Plasmodium falciparum | proline--tRNA ligase | 0.0044 | 0.055 | 0.051 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0042 | 0.0097 |
| Onchocerca volvulus | 0.0049 | 0.0645 | 0.5866 | |
| Brugia malayi | Calcium/calmodulin-dependent protein kinase type II alpha chain | 0.0039 | 0.0444 | 0.0977 |
| Onchocerca volvulus | 0.0071 | 0.107 | 1 | |
| Loa Loa (eye worm) | hypothetical protein | 0.004 | 0.0479 | 0.1095 |
| Echinococcus granulosus | calcium:calmodulin dependent protein kinase type | 0.0039 | 0.0444 | 0.0499 |
| Trypanosoma cruzi | mitochondrial DNA polymerase beta-PAK, putative | 0.0053 | 0.0725 | 0.1212 |
| Mycobacterium ulcerans | lysyl-tRNA synthetase | 0.0028 | 0.0243 | 0.0714 |
| Schistosoma mansoni | hypothetical protein | 0.002 | 0.0095 | 0.0315 |
| Echinococcus multilocularis | methyl CpG binding domain protein 2 | 0.0017 | 0.0027 | 0.0009 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0039 | 0.0454 | 0.1973 |
| Echinococcus multilocularis | histone lysine methyltransferase setb histone lysine methyltransferase eggless | 0.0017 | 0.0027 | 0.0009 |
| Loa Loa (eye worm) | hypothetical protein | 0.0071 | 0.107 | 0.2448 |
| Trypanosoma cruzi | mitochondrial DNA polymerase beta, putative | 0.0311 | 0.5676 | 1 |
| Trichomonas vaginalis | penicillin-binding protein, putative | 0.0071 | 0.107 | 0.4928 |
| Trypanosoma cruzi | DNA polymerase beta thumb, putative | 0.0044 | 0.0541 | 0.0886 |
| Brugia malayi | Cam kinase protein 1 | 0.0039 | 0.0444 | 0.0977 |
| Leishmania major | lysyl-tRNA synthetase, putative | 0.0028 | 0.0243 | 0.0356 |
| Schistosoma mansoni | lysyl-tRNA synthetase | 0.0028 | 0.0243 | 0.0929 |
| Plasmodium vivax | calcium-dependent protein kinase, putative | 0.0039 | 0.0445 | 0.0404 |
| Echinococcus granulosus | calcium dependent protein kinase | 0.0036 | 0.0398 | 0.0445 |
| Mycobacterium tuberculosis | Probable esterase/lipase LipP | 0.0071 | 0.107 | 0.1223 |
| Loa Loa (eye worm) | sugar transporter | 0.0018 | 0.0042 | 0.0097 |
| Plasmodium falciparum | calcium-dependent protein kinase 4 | 0.0039 | 0.0445 | 0.0404 |
| Echinococcus multilocularis | lysyl tRNA synthetase | 0.0028 | 0.0243 | 0.0263 |
| Echinococcus granulosus | beta LACTamase domain containing family member | 0.0071 | 0.107 | 0.1235 |
| Trichomonas vaginalis | prolyl-tRNA synthetase, putative | 0.0038 | 0.0429 | 0.1855 |
| Echinococcus multilocularis | calcium:calmodulin dependent protein kinase type | 0.0039 | 0.0444 | 0.0499 |
| Loa Loa (eye worm) | transcription factor SMAD2 | 0.0243 | 0.437 | 1 |
| Trypanosoma cruzi | hexose transporter, putative | 0.0039 | 0.0454 | 0.073 |
| Echinococcus granulosus | zinc finger protein | 0.0019 | 0.0075 | 0.0065 |
| Loa Loa (eye worm) | hypothetical protein | 0.0071 | 0.107 | 0.2448 |
| Brugia malayi | beta-lactamase family protein | 0.0071 | 0.107 | 0.2415 |
| Leishmania major | mitochondrial DNA polymerase beta | 0.0311 | 0.5676 | 1 |
| Schistosoma mansoni | cellular tumor antigen P53 | 0.0049 | 0.0645 | 0.2602 |
| Trichomonas vaginalis | esterase, putative | 0.0071 | 0.107 | 0.4928 |
| Loa Loa (eye worm) | PHD-finger family protein | 0.002 | 0.0095 | 0.0217 |
| Trypanosoma cruzi | lysyl-tRNA synthetase, putative | 0.0028 | 0.0243 | 0.0356 |
| Echinococcus multilocularis | solute carrier family 22 | 0.0018 | 0.0042 | 0.0027 |
| Echinococcus multilocularis | calcium:calmodulin dependent protein kinase type | 0.0039 | 0.0444 | 0.0499 |
| Echinococcus multilocularis | solute carrier family 2 facilitated glucose | 0.0126 | 0.2128 | 0.2478 |
| Schistosoma mansoni | sugar transporter | 0.0018 | 0.0042 | 0.0096 |
| Trypanosoma cruzi | hexose transporter, putative | 0.0039 | 0.0454 | 0.073 |
| Schistosoma mansoni | histone-lysine n-methyltransferase setb1 | 0.0017 | 0.0027 | 0.0031 |
| Plasmodium vivax | hexose transporter | 0.0126 | 0.2128 | 0.2094 |
| Brugia malayi | Bifunctional aminoacyl-tRNA synthetase | 0.0038 | 0.0429 | 0.0942 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0042 | 0.0097 |
| Loa Loa (eye worm) | MH2 domain-containing protein | 0.0017 | 0.0019 | 0.0044 |
| Toxoplasma gondii | ABC1 family protein | 0.0071 | 0.107 | 0.1577 |
| Schistosoma mansoni | glucose transport protein | 0.0126 | 0.2128 | 0.8766 |
| Echinococcus multilocularis | tumor protein p63 | 0.0335 | 0.615 | 0.7206 |
| Plasmodium falciparum | mitogen-activated protein kinase 2 | 0.0204 | 0.3622 | 0.3595 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0042 | 0.0097 |
| Plasmodium vivax | hypothetical protein, conserved | 0.0071 | 0.107 | 0.1032 |
| Plasmodium falciparum | hexose transporter | 0.0126 | 0.2128 | 0.2094 |
| Toxoplasma gondii | protein kinase, putative | 0.0357 | 0.6557 | 1 |
| Echinococcus multilocularis | neuropeptide receptor A26 | 0.0459 | 0.8527 | 1 |
| Echinococcus multilocularis | solute carrier family 2, facilitated glucose | 0.0126 | 0.2128 | 0.2478 |
| Echinococcus granulosus | inositol monophosphatase 1 | 0.0036 | 0.039 | 0.0435 |
| Echinococcus granulosus | bromodomain adjacent to zinc finger domain | 0.0036 | 0.0387 | 0.0432 |
| Brugia malayi | beta-lactamase | 0.0071 | 0.107 | 0.2415 |
| Mycobacterium ulcerans | hypothetical protein | 0.0071 | 0.107 | 0.3662 |
| Loa Loa (eye worm) | hypothetical protein | 0.0049 | 0.0645 | 0.1476 |
| Schistosoma mansoni | methyl-cpg binding protein mbd | 0.0017 | 0.0027 | 0.0031 |
| Mycobacterium leprae | conserved hypothetical protein | 0.0071 | 0.107 | 1 |
| Echinococcus multilocularis | Mitotic checkpoint protein PRCC, C terminal | 0.0131 | 0.2222 | 0.2589 |
| Plasmodium vivax | proline--tRNA ligase, putative | 0.0044 | 0.055 | 0.051 |
| Mycobacterium tuberculosis | Conserved protein | 0.0071 | 0.107 | 0.1223 |
| Loa Loa (eye worm) | hypothetical protein | 0.007 | 0.1051 | 0.2405 |
| Toxoplasma gondii | lysine-tRNA ligase | 0.0028 | 0.0243 | 0.0308 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0454 | 0.073 |
| Plasmodium falciparum | calcium-dependent protein kinase 2 | 0.0039 | 0.0445 | 0.0404 |
| Brugia malayi | Major Facilitator Superfamily protein | 0.0018 | 0.0042 | 0.0053 |
| Echinococcus granulosus | solute carrier family 2 facilitated glucose | 0.0126 | 0.2128 | 0.2478 |
| Trichomonas vaginalis | inositol monophosphatase, putative | 0.0036 | 0.039 | 0.1666 |
| Brugia malayi | beta-lactamase family protein | 0.0071 | 0.107 | 0.2415 |
| Mycobacterium tuberculosis | Probable lipase LipD | 0.0071 | 0.107 | 0.1223 |
| Schistosoma mansoni | family S12 unassigned peptidase (S12 family) | 0.0071 | 0.107 | 0.4368 |
| Trypanosoma cruzi | mitochondrial DNA polymerase beta-PAK, putative | 0.0147 | 0.2529 | 0.4414 |
| Toxoplasma gondii | calcium-dependent protein kinase CDPK3 | 0.0039 | 0.0445 | 0.0617 |
| Echinococcus multilocularis | solute carrier family 2 facilitated glucose | 0.0126 | 0.2128 | 0.2478 |
| Toxoplasma gondii | prolyl-tRNA synthetase (ProRS) | 0.0044 | 0.055 | 0.0779 |
| Schistosoma mansoni | methyl-cpg binding protein mbd | 0.0017 | 0.0027 | 0.0031 |
| Loa Loa (eye worm) | bromodomain containing protein | 0.0018 | 0.0038 | 0.0088 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0042 | 0.0097 |
| Mycobacterium ulcerans | hypothetical protein | 0.0164 | 0.2848 | 1 |
| Plasmodium vivax | mitogen-activated protein kinase 2, putative | 0.0204 | 0.3622 | 0.3595 |
| Trichomonas vaginalis | lysyl-tRNA synthetase, putative | 0.0025 | 0.0176 | 0.0641 |
| Echinococcus granulosus | solute carrier family 22 | 0.0018 | 0.0042 | 0.0027 |
| Trypanosoma cruzi | hexose transporter | 0.0039 | 0.0454 | 0.073 |
| Loa Loa (eye worm) | hypothetical protein | 0.0042 | 0.0515 | 0.1179 |
| Trypanosoma brucei | bifunctional aminoacyl-tRNA synthetase, putative | 0.0044 | 0.055 | 0.0901 |
| Brugia malayi | hypothetical protein | 0.0018 | 0.0042 | 0.0053 |
| Echinococcus granulosus | fetal alzheimer antigen falz | 0.0022 | 0.0131 | 0.0132 |
| Trypanosoma brucei | glucose transporter 1E | 0.0039 | 0.0454 | 0.073 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0042 | 0.0097 |
| Schistosoma mansoni | bromodomain containing protein | 0.0063 | 0.0909 | 0.3699 |
| Plasmodium falciparum | protein kinase 7 | 0.0357 | 0.6557 | 0.6542 |
| Brugia malayi | Sugar transporter family protein | 0.0126 | 0.2128 | 0.4846 |
| Plasmodium falciparum | lysine--tRNA ligase | 0.0028 | 0.0243 | 0.0201 |
| Mycobacterium tuberculosis | Possible penicillin-binding protein | 0.0455 | 0.8446 | 1 |
| Entamoeba histolytica | protein kinase, putative | 0.0039 | 0.0444 | 1 |
| Trichomonas vaginalis | myo inositol monophosphatase, putative | 0.0036 | 0.039 | 0.1666 |
| Brugia malayi | lysyl-tRNA synthetase | 0.0028 | 0.0243 | 0.0514 |
| Trypanosoma brucei | inositol-1(or 4)-monophosphatase 1, putative | 0.0036 | 0.039 | 0.0617 |
| Plasmodium vivax | calcium-dependent protein kinase 1, putative | 0.0039 | 0.0445 | 0.0404 |
| Schistosoma mansoni | protein kinase | 0.0039 | 0.0444 | 0.1767 |
| Brugia malayi | MH2 domain containing protein | 0.0243 | 0.437 | 1 |
| Schistosoma mansoni | protein kinase | 0.0039 | 0.0444 | 0.1767 |
| Schistosoma mansoni | lysyl-tRNA synthetase | 0.0028 | 0.0243 | 0.0929 |
| Schistosoma mansoni | histone-lysine n-methyltransferase setb1 | 0.0017 | 0.0027 | 0.0031 |
| Loa Loa (eye worm) | MH1 domain-containing protein | 0.0017 | 0.0019 | 0.0044 |
| Mycobacterium tuberculosis | Possible conserved lipoprotein LpqK | 0.0071 | 0.107 | 0.1223 |
| Leishmania major | protein kinase, putative | 0.0039 | 0.0444 | 0.0713 |
| Mycobacterium tuberculosis | Lysyl-tRNA synthetase 2 LysX | 0.0024 | 0.0161 | 0.0141 |
| Loa Loa (eye worm) | hypothetical protein | 0.0071 | 0.107 | 0.2448 |
| Echinococcus multilocularis | solute carrier family 22 | 0.0018 | 0.0042 | 0.0027 |
| Onchocerca volvulus | 0.0071 | 0.107 | 1 | |
| Mycobacterium tuberculosis | Probable esterase LipL | 0.0071 | 0.107 | 0.1223 |
| Echinococcus multilocularis | bromodomain adjacent to zinc finger domain | 0.0036 | 0.0387 | 0.0432 |
| Leishmania major | mitochondrial DNA polymerase beta-PAK, putative | 0.0147 | 0.2529 | 0.4414 |
| Loa Loa (eye worm) | hypothetical protein | 0.0071 | 0.107 | 0.2448 |
| Mycobacterium leprae | Possible lysyl-tRNA synthetase 2 LysX | 0.0028 | 0.0243 | 0.0898 |
| Trypanosoma cruzi | mitochondrial DNA polymerase beta, putative | 0.0311 | 0.5676 | 1 |
| Chlamydia trachomatis | lysine--tRNA ligase | 0.0028 | 0.0243 | 0.5 |
| Brugia malayi | major facilitator superfamily protein | 0.0018 | 0.0042 | 0.0053 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0454 | 0.073 |
| Plasmodium vivax | CDK-related protein kinase 6, putative | 0.0536 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0131 | 0.2222 | 0.9159 |
| Trypanosoma cruzi | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0036 | 0.039 | 0.0617 |
| Trichomonas vaginalis | myo inositol monophosphatase, putative | 0.0036 | 0.039 | 0.1666 |
| Toxoplasma gondii | hypothetical protein | 0.005 | 0.0665 | 0.0956 |
| Trypanosoma brucei | glucose transporter 2A | 0.0039 | 0.0454 | 0.073 |
| Trypanosoma brucei | mitochondrial DNA polymerase beta | 0.0311 | 0.5676 | 1 |
| Schistosoma mansoni | sugar transporter | 0.0018 | 0.0042 | 0.0096 |
| Echinococcus multilocularis | fetal alzheimer antigen, falz | 0.0022 | 0.0131 | 0.0132 |
| Mycobacterium ulcerans | extragenic suppressor protein SuhB | 0.0036 | 0.039 | 0.1238 |
| Mycobacterium tuberculosis | Lysyl-tRNA synthetase 1 LysS (lysine--tRNA ligase 1) (LysRS 1) (lysine translase) | 0.0024 | 0.0161 | 0.0141 |
| Echinococcus multilocularis | synaptic vesicle 2 protein | 0.0018 | 0.0042 | 0.0027 |
| Trypanosoma cruzi | DNA polymerase beta thumb, putative | 0.0044 | 0.0541 | 0.0886 |
| Schistosoma mansoni | glutamyl-tRNA synthetase cytoplasmic (glutamate--tRNA ligase) (glurs) | 0.0038 | 0.0429 | 0.1704 |
| Echinococcus granulosus | lysyl tRNA synthetase | 0.0028 | 0.0243 | 0.0263 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0039 | 0.0444 | 0.1927 |
| Echinococcus granulosus | General substrate transporter | 0.0108 | 0.1787 | 0.2077 |
| Trypanosoma brucei | THT1 - hexose transporter, putative | 0.0039 | 0.0454 | 0.073 |
| Loa Loa (eye worm) | sugar transporter | 0.0126 | 0.2128 | 0.4869 |
| Loa Loa (eye worm) | major facilitator superfamily transporter | 0.0018 | 0.0042 | 0.0097 |
| Brugia malayi | hypothetical protein | 0.0018 | 0.0042 | 0.0053 |
| Brugia malayi | bifunctional aminoacyl-tRNA synthetase | 0.0038 | 0.0429 | 0.0942 |
| Trichomonas vaginalis | D-aminoacylase, putative | 0.0071 | 0.107 | 0.4928 |
| Echinococcus multilocularis | calcium:calmodulin dependent protein kinase type | 0.0039 | 0.0444 | 0.0499 |
| Loa Loa (eye worm) | hypothetical protein | 0.0038 | 0.0429 | 0.0982 |
| Loa Loa (eye worm) | beta-lactamase | 0.0071 | 0.107 | 0.2448 |
| Loa Loa (eye worm) | hypothetical protein | 0.0039 | 0.0444 | 0.1016 |
| Giardia lamblia | Lysyl-tRNA synthetase | 0.0028 | 0.0243 | 0.5182 |
| Entamoeba histolytica | prolyl-tRNA synthetase, putative | 0.0038 | 0.0429 | 0.9253 |
| Trypanosoma cruzi | hexose transporter, putative | 0.0039 | 0.0454 | 0.073 |
| Echinococcus multilocularis | Sugar transporter ERD6 protein | 0.0018 | 0.0042 | 0.0027 |
| Loa Loa (eye worm) | beta-LACTamase domain containing family member | 0.0071 | 0.107 | 0.2448 |
| Trypanosoma cruzi | prolyl-tRNA synthetase, putative | 0.0044 | 0.055 | 0.0901 |
| Mycobacterium tuberculosis | Probable lipase LipE | 0.0071 | 0.107 | 0.1223 |
| Echinococcus multilocularis | beta LACTamase domain containing family member | 0.0071 | 0.107 | 0.1235 |
| Trypanosoma brucei | DNA polymerase beta thumb, putative | 0.0044 | 0.0541 | 0.0886 |
| Plasmodium falciparum | calcium-dependent protein kinase 1 | 0.0039 | 0.0445 | 0.0404 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0042 | 0.0097 |
| Leishmania major | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0036 | 0.039 | 0.0617 |
| Mycobacterium ulcerans | fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE | 0.0071 | 0.107 | 0.3662 |
| Trichomonas vaginalis | glucose transporter, putative | 0.0039 | 0.0454 | 0.1973 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0142 | 0.2424 | 1 |
| Schistosoma mansoni | glucose transporter | 0.0018 | 0.0042 | 0.0096 |
| Brugia malayi | PHD-finger family protein | 0.0025 | 0.0177 | 0.0362 |
| Mycobacterium tuberculosis | Conserved protein | 0.0071 | 0.107 | 0.1223 |
| Trypanosoma brucei | calcium/calmodulin-dependent protein kinase, putative | 0.0039 | 0.0444 | 0.0713 |
| Plasmodium vivax | calcium-dependent protein kinase 3, putative | 0.0039 | 0.0445 | 0.0404 |
| Giardia lamblia | Prolyl-tRNA synthetase | 0.0038 | 0.0429 | 1 |
| Onchocerca volvulus | 0.0071 | 0.107 | 1 | |
| Entamoeba histolytica | myo-inositol monophosphatase, putative | 0.0036 | 0.039 | 0.7298 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0142 | 0.2424 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0042 | 0.0097 |
| Trypanosoma brucei | hypothetical protein, conserved | 0.0071 | 0.107 | 0.1824 |
| Echinococcus multilocularis | neuropeptide s receptor | 0.0459 | 0.8527 | 1 |
| Brugia malayi | Bromodomain containing protein | 0.0038 | 0.0432 | 0.0949 |
| Entamoeba histolytica | protein kinase, putative | 0.0039 | 0.0444 | 1 |
| Schistosoma mansoni | acetyl-CoA C-acetyltransferase | 0.0022 | 0.0131 | 0.0466 |
| Echinococcus granulosus | solute carrier family 2 facilitated glucose | 0.0126 | 0.2128 | 0.2478 |
| Leishmania major | hypothetical protein, conserved | 0.0071 | 0.107 | 0.1824 |
| Echinococcus granulosus | solute carrier family 22 | 0.0018 | 0.0042 | 0.0027 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0454 | 0.073 |
| Mycobacterium tuberculosis | Inositol-1-monophosphatase SuhB | 0.0032 | 0.0318 | 0.0328 |
| Brugia malayi | Major Facilitator Superfamily protein | 0.0018 | 0.0042 | 0.0053 |
| Echinococcus multilocularis | calcium dependent protein kinase | 0.0036 | 0.0398 | 0.0445 |
| Mycobacterium tuberculosis | Conserved hypothetical protein | 0.0164 | 0.2848 | 0.3339 |
| Echinococcus granulosus | calcium:calmodulin dependent protein kinase type | 0.0039 | 0.0444 | 0.0499 |
| Echinococcus multilocularis | inositol monophosphatase 1 | 0.0036 | 0.039 | 0.0435 |
| Trichomonas vaginalis | sugar transporter, putative | 0.0039 | 0.0454 | 0.1973 |
| Loa Loa (eye worm) | hypothetical protein | 0.0017 | 0.0027 | 0.0061 |
| Toxoplasma gondii | calcium-dependent protein kinase CDPK2B | 0.0039 | 0.0445 | 0.0617 |
| Echinococcus multilocularis | calcium:calmodulin dependent protein kinase type | 0.0039 | 0.0444 | 0.0499 |
| Plasmodium falciparum | calcium-dependent protein kinase 3 | 0.0039 | 0.0445 | 0.0404 |
| Echinococcus granulosus | tumor protein p63 | 0.0335 | 0.615 | 0.7206 |
| Echinococcus multilocularis | thyroid hormone receptor alpha | 0.0142 | 0.2424 | 0.2827 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0454 | 0.073 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0039 | 0.0444 | 0.1767 |
| Echinococcus granulosus | Sugar transporter ERD6 protein | 0.0018 | 0.0042 | 0.0027 |
| Echinococcus multilocularis | glutamyl tRNA synthetase cytoplasmic | 0.0038 | 0.0429 | 0.0482 |
| Mycobacterium ulcerans | beta-lactamase | 0.0071 | 0.107 | 0.3662 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0042 | 0.0097 |
| Loa Loa (eye worm) | hypothetical protein | 0.0071 | 0.107 | 0.2448 |
| Echinococcus granulosus | Mitotic checkpoint protein PRCC C terminal | 0.0131 | 0.2222 | 0.2589 |
| Echinococcus granulosus | neuropeptide s receptor | 0.0459 | 0.8527 | 1 |
| Loa Loa (eye worm) | calcium/calmodulin-dependent protein kinase ID | 0.0039 | 0.0444 | 0.1016 |
| Toxoplasma gondii | facilitative glucose transporter GT1 | 0.0126 | 0.2128 | 0.3201 |
| Brugia malayi | Sugar transporter family protein | 0.0018 | 0.0042 | 0.0053 |
| Schistosoma mansoni | hypothetical protein | 0.0126 | 0.2128 | 0.8766 |
| Trichomonas vaginalis | penicillin-binding protein, putative | 0.0071 | 0.107 | 0.4928 |
| Echinococcus granulosus | calcium:calmodulin dependent protein kinase type | 0.0039 | 0.0444 | 0.0499 |
| Leishmania major | prolyl-tRNA synthetase, putative,bifunctional aminoacyl-tRNA synthetase, putative | 0.0044 | 0.055 | 0.0901 |
| Echinococcus granulosus | solute carrier family 2 facilitated glucose | 0.0126 | 0.2128 | 0.2478 |
| Brugia malayi | Sugar transporter family protein | 0.0018 | 0.0042 | 0.0053 |
| Echinococcus granulosus | solute carrier family 22 | 0.0018 | 0.0042 | 0.0027 |
| Mycobacterium ulcerans | lipase LipD | 0.0071 | 0.107 | 0.3662 |
| Plasmodium vivax | calcium-dependent protein kinase 4, putative | 0.0039 | 0.0445 | 0.0404 |
| Trypanosoma cruzi | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0036 | 0.039 | 0.0617 |
| Leishmania major | glucose transporter, lmgt1 | 0.0039 | 0.0454 | 0.073 |
| Mycobacterium tuberculosis | Conserved protein | 0.0071 | 0.107 | 0.1223 |
| Echinococcus multilocularis | General substrate transporter | 0.0108 | 0.1787 | 0.2077 |
| Echinococcus granulosus | solute carrier family 2 facilitated glucose | 0.0126 | 0.2128 | 0.2478 |
| Wolbachia endosymbiont of Brugia malayi | fructose-1,6-bisphosphatase | 0.0036 | 0.039 | 1 |
| Echinococcus granulosus | neuropeptide receptor A26 | 0.0459 | 0.8527 | 1 |
| Toxoplasma gondii | calcium-dependent protein kinase CDPK2A | 0.0039 | 0.0445 | 0.0617 |
| Mycobacterium ulcerans | esterase/lipase LipP | 0.0071 | 0.107 | 0.3662 |
| Schistosoma mansoni | sugar transporter | 0.0018 | 0.0042 | 0.0096 |
| Trichomonas vaginalis | glucose transporter, putative | 0.0039 | 0.0454 | 0.1973 |
| Trypanosoma cruzi | hypothetical protein, conserved | 0.0071 | 0.107 | 0.1824 |
| Mycobacterium leprae | possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). | 0.0032 | 0.0318 | 0.1722 |
| Brugia malayi | major facilitator superfamily protein | 0.0018 | 0.0042 | 0.0053 |
| Echinococcus multilocularis | solute carrier family 22 | 0.0018 | 0.0042 | 0.0027 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0.0454 | 0.073 |
| Brugia malayi | Major Facilitator Superfamily protein | 0.0018 | 0.0042 | 0.0053 |
| Toxoplasma gondii | cell-cycle-associated protein kinase MAPK, putative | 0.0204 | 0.3622 | 0.5495 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| EC50 (functional) | = 563 nM | MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). | ChEMBL. | No reference |
| Growth Inhibition (functional) | = 57.2548 % | 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) | = 965 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) | = 1436.85 nM | MMV: Measure of pLDH activity as indication of parasite viability. Gametocytogenesis of 3D7 Plasmodium falciparum strain was induced in vitro and asexual parasites were depleted with N-acetylglucosamine. Gametocytes were treated with dihydroartemisinin, epoxomicin, methylene blue, primaquine, puromycin or chloroquine in 96-well plates and the pLDH activity was evaluated using a modified Makler protocol. Mosquito infectivity was measured by the standard membrane feeding assay. The IC50 value was extrapolated as the concentration that induced a 50% inhibition of gametocyte viability. | ChEMBL. | No reference |
| IC50 (functional) | > 12000 nM | ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro | ChEMBL. | No reference |
| IC50 (functional) | > 12000 nM | ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro | ChEMBL. | No reference |
| IC50 (functional) | > 12000 nM | ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro | ChEMBL. | No reference |
| IC50 (functional) | = 0.804724633693695 uM | MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). | ChEMBL. | No reference |
| IC50 (functional) | = 0.858855783939362 uM | MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (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: 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) | = 4.02810430526733 uM | MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. | ChEMBL. | No reference |
| IC50 (functional) | = 4.028104305267334 uM | MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. | ChEMBL. | No reference |
| IC50 (functional) | = 4.219064235687256 uM | MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). | ChEMBL. | No reference |
| IC50 (functional) | = 4.21906423568726 uM | MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). | ChEMBL. | No reference |
| IC50 | = 11.956391334533691 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) | = -11.7247470183246 % | 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) | = -11.724747018324575 % | 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) | = -4.183351521956041 % | 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) | = -4.18335152195604 % | 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) | = 0 % | GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM | ChEMBL. | 20485427 |
| Inhibition (functional) | = 0.26 % | 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) | = 1.4 % | 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) | = 2.63 % | 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) | = 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) | = 6.82 % | MMV: Screen against Mtb, single point, non replicating, at 25uM | ChEMBL. | No reference |
| Inhibition (functional) | = 8.13944058873619 % | 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) | = 14.7 % | MMV: Screen against Mtb, single point, replicating, at 25uM | ChEMBL. | No reference |
| Inhibition (functional) | = 14.9966314004173 % | 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) | = 19 % | 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) | = 26 % | GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. | ChEMBL. | 20485427 |
| Inhibition (functional) | = 38.85126786 % | MMV: NCI60 panel. Malaria Box compounds were tested for inhibition of the human Ovarian Cancer cell line NCI/ADR-RES | ChEMBL. | No reference |
| Inhibition (functional) | = 89 % | 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) | = 99 % | MMV: Inhibition of Plasmodium falciparum 3D7 at 5uM compound concentration. | ChEMBL. | No reference |
| Inhibition (functional) | = 100 % | GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM | ChEMBL. | 20485427 |
| Inhibition frequency index (IFI) (functional) | = 11.36 | Inhibition Frequency Index (IFI) | GSK. | 20485427 |
| Percent growth inhibition (functional) | = -1 % | Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM) | GSK. | 20485427 |
| Percent growth inhibition (functional) | = 19 % | Percent inhibition of P. falciparum Dd2 growth (at 2 uM) | GSK. | 20485427 |
| Percent growth inhibition (functional) | = 26 % | Percent inhibition of HepG2 growth (at 10 uM) | GSK. | 20485427 |
| Percent growth inhibition (functional) | = 100 % | Percent inhibition of P. falciparum 3D7 growth (at 2 uM) | GSK. | 20485427 |
| Ratio (functional) | = 0.896551724137931 | 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) | = -0.1063 | 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) | = -0.0702 | 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) | = -0.0044 | MMV: Growth assays were conducted using the prototrophic S. cerevisiae strain JHY222. Each MMV compound (0.1 mM) was tested in minimal media containing dextrose as a carbon source (Yeast Nitrogen Base, Dextrose; YNBD). The growth rate in the presence of each MMV compound was calculated as follows: (i) the first 10 OD readings were averaged and subtracted from all OD readings of the corresponding curve to set the baseline of the growth curve to zero, and (ii) the area under the curve (AUC) was then calculated as the sum of all OD readings. AUC was calculated following 80 OD readings, corresponding to roughly 20 h of growth. A relative growth value was calculated as follows: AUC(DRUG) - AUC(DMSO)/AUC(DMSO); where AUC(DMSO) represents growth measured in a DMSO control well that was on the same microtiter plate of the drug-treated culture. A relative growth value near zero means the compound had little or no effect on growth, whereas a value near -1 means the compound strongly or completely inhibited growth. | ChEMBL. | No reference |
| Toxicity (functional) | = 0 | MMV: Toxicity @ 2.5 uM to newly transformed Schistosoma mansoni somules after 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) | = 1 | 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 |
| XC50 (functional) | = 6.07 | XC50 determination of P. falciparum 3D7 growth | GSK. | 20485427 |
| XC50 (functional) | = 0.85322 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 falciparum | ChEMBL23 | ||
| Trypanosoma cruzi | ChEMBL23 | ||
| Homo sapiens | ChEMBL23 | ||
| Trypanosoma brucei gambiense | |||
| Leishmania infantum | 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: CHEMBL546531
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Bibliographic References
1 literature reference was collected for this gene.
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