Detailed information for compound 87793

Basic information

Technical information
  • TDR Targets ID: 87793
  • Name: [3-[(4-tert-butylcyclohexyl)methyl]-1,4-dioxo naphthalen-2-yl]oxymethyl dihydrogen phosphat e
  • MW: 436.435 | Formula: C22H29O7P
  • H donors: 2 H acceptors: 5 LogP: 4.4 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1C(=C(OCOP(=O)(O)O)C(=O)c2c1cccc2)CC1CCC(CC1)C(C)(C)C
  • InChi: 1S/C22H29O7P/c1-22(2,3)15-10-8-14(9-11-15)12-18-19(23)16-6-4-5-7-17(16)20(24)21(18)28-13-29-30(25,26)27/h4-7,14-15H,8-13H2,1-3H3,(H2,25,26,27)
  • InChiKey: XQROUHVJZFCDQW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [3-[(4-tert-butylcyclohexyl)methyl]-1,4-dioxo-2-naphthyl]oxymethyl dihydrogen phosphate
  • [3-[(4-tert-butylcyclohexyl)methyl]-1,4-dioxo-naphthalen-2-yl]oxymethyl dihydrogen phosphate
  • [3-[(4-tert-butylcyclohexyl)methyl]-1,4-diketo-2-naphthoxy]methyl dihydrogen phosphate
  • [3-[(4-tert-butylcyclohexyl)methyl]-1,4-diketo-2-naphthyl]oxymethyl dihydrogen phosphate

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0028 0.0079 0.1555
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0079 0.0126
Echinococcus multilocularis GPCR, family 2 0.0081 0.0404 0.0404
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0042 0.0167 0.0167
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.002 0.0032 0.0051
Loa Loa (eye worm) hypothetical protein 0.0027 0.0076 0.0121
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0036 0.0129 0.0578
Brugia malayi Nuclear hormone receptor family member nhr-19 0.002 0.0032 0.0051
Schistosoma mansoni ap endonuclease 0.0037 0.0137 0.0336
Loa Loa (eye worm) hypothetical protein 0.0175 0.0981 0.1565
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.002 0.0032 0.0032
Brugia malayi Nuclear hormone receptor family member nhr-19 0.002 0.0032 0.0051
Schistosoma mansoni alpha-glucosidase 0.014 0.0767 0.1879
Entamoeba histolytica hypothetical protein 0.0035 0.0123 0.0528
Echinococcus granulosus survival motor neuron protein 1 0.0478 0.285 0.6978
Echinococcus granulosus lamin dm0 0.0028 0.0079 0.0193
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0224 0.1283 1
Echinococcus granulosus FTZ F1 alpha 0.002 0.0032 0.0078
Brugia malayi Nuclear hormone receptor family member nhr-41 0.002 0.0032 0.0051
Schistosoma mansoni retinoid-x-receptor (RXR) 0.002 0.0032 0.0078
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0123 0.0301
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0025 0.0058 0.0683
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0098 0.0508 0.0809
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0081 0.0404 0.0404
Brugia malayi Nuclear hormone receptor family member nhr-31 0.002 0.0032 0.0051
Echinococcus granulosus lamin 0.0028 0.0079 0.0193
Schistosoma mansoni alpha glucosidase 0.0036 0.0129 0.0316
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0224 0.1283 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0025 0.0058 0.0683
Brugia malayi photoreceptor-specific nuclear receptor 0.002 0.0032 0.0051
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0037 0.0137 0.5
Loa Loa (eye worm) hypothetical protein 0.002 0.0032 0.0051
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.002 0.0032 0.0078
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0109 0.0579 1
Schistosoma mansoni hypothetical protein 0.0081 0.0404 0.099
Echinococcus granulosus lysosomal alpha glucosidase 0.0162 0.0906 0.2219
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.002 0.0032 0.0078
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0129 0.543
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.002 0.0032 0.0051
Echinococcus granulosus microtubule associated protein 2 0.0679 0.4085 1
Echinococcus granulosus potassium channel KvQLT family member kqt 1 0.0369 0.2175 0.5326
Loa Loa (eye worm) hypothetical protein 0.0018 0.002 0.0032
Echinococcus granulosus neutral alpha glucosidase AB 0.0036 0.0129 0.0316
Echinococcus granulosus ecdysone induced protein 78C 0.002 0.0032 0.0078
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0109 0.0579 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.002 0.0032 0.0032
Mycobacterium ulcerans hypothetical protein 0.0025 0.0058 0.0683
Loa Loa (eye worm) hypothetical protein 0.002 0.0032 0.0051
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.002 0.0032 0.0051
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0037 0.0137 0.0219
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.002 0.0032 0.0051
Loa Loa (eye worm) hypothetical protein 0.0025 0.0058 0.0093
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0037 0.0137 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0036 0.0129 0.0206
Echinococcus granulosus potassium voltage gated channel subfamily KQT 0.0166 0.0928 0.2271
Loa Loa (eye worm) latrophilin receptor protein 2 0.0081 0.0404 0.0645
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.002 0.0032 0.0078
Loa Loa (eye worm) hypothetical protein 0.0025 0.0058 0.0093
Echinococcus multilocularis lamin 0.0028 0.0079 0.0079
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0123 0.0123
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0025 0.0058 0.0683
Schistosoma mansoni hypothetical protein 0.0175 0.0981 0.2402
Brugia malayi AMP-binding enzyme family protein 0.0025 0.0058 0.0093
Trichomonas vaginalis ap endonuclease, putative 0.0037 0.0137 0.0072
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0224 0.1283 1
Onchocerca volvulus 0.0025 0.0058 0.1146
Brugia malayi ecdysteroid receptor 0.002 0.0032 0.0051
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0109 0.0579 1
Schistosoma mansoni ap endonuclease 0.0037 0.0137 0.0336
Loa Loa (eye worm) hypothetical protein 0.002 0.0032 0.0051
Brugia malayi Nuclear hormone receptor family member nhr-25 0.002 0.0032 0.0051
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.002 0.0032 0.0051
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0123 0.0301
Brugia malayi Augmenter of liver regeneration 0.0034 0.0119 0.019
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.0058 0.0683
Loa Loa (eye worm) hypothetical protein 0.0028 0.0079 0.0126
Schistosoma mansoni hypothetical protein 0.0532 0.3181 0.7788
Brugia malayi Glycosyl hydrolases family 31 protein 0.0036 0.0129 0.0206
Schistosoma mansoni lamin 0.0028 0.0079 0.0193
Loa Loa (eye worm) hypothetical protein 0.0478 0.285 0.4546
Brugia malayi Nuclear hormone receptor family member nhr-3 0.002 0.0032 0.0051
Loa Loa (eye worm) hypothetical protein 0.0018 0.002 0.0032
Schistosoma mansoni thyroid hormone receptor 0.002 0.0032 0.0078
Brugia malayi exodeoxyribonuclease III family protein 0.0037 0.0137 0.0219
Loa Loa (eye worm) hypothetical protein 0.0166 0.0928 0.1479
Brugia malayi nuclear hormone receptor 0.002 0.0032 0.0051
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0037 0.0137 1
Entamoeba histolytica hypothetical protein 0.0035 0.0123 0.0528
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0037 0.0137 0.0646
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0037 0.0137 1
Echinococcus multilocularis survival motor neuron protein 1 0.0478 0.285 0.285
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.002 0.0032 0.063
Schistosoma mansoni Tr4/Tr2 (homologue) 0.002 0.0032 0.0078
Toxoplasma gondii exonuclease III APE 0.0037 0.0137 1
Schistosoma mansoni hypothetical protein 0.0081 0.0404 0.099
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.002 0.0032 0.0078
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0224 0.1283 1
Entamoeba histolytica hypothetical protein 0.0035 0.0123 0.0528
Trypanosoma brucei glucosidase, putative 0.0036 0.0129 0.543
Echinococcus multilocularis lamin dm0 0.0028 0.0079 0.0079
Brugia malayi hypothetical protein 0.0478 0.285 0.4546
Leishmania major alpha glucosidase II subunit, putative 0.0036 0.0129 0.8953
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0224 0.1283 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0042 0.0167 0.0409
Schistosoma mansoni survival motor neuron protein 0.0098 0.0508 0.1243
Echinococcus granulosus nuclear receptor 2DBD gamma 0.002 0.0032 0.0078
Echinococcus multilocularis ecdysone induced protein 78C 0.002 0.0032 0.0032
Brugia malayi Nuclear hormone receptor family member nhr-14 0.002 0.0032 0.0051
Brugia malayi AMP-binding enzyme family protein 0.0025 0.0058 0.0093
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.002 0.0032 0.0078
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.002 0.0032 0.0078
Schistosoma mansoni hypothetical protein 0.0035 0.0123 0.0301
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.0058 0.0683
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.002 0.0032 0.0032
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0224 0.1283 1
Onchocerca volvulus Protein ultraspiracle homolog 0.002 0.0032 0.063
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0037 0.0137 0.0336
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.002 0.0032 0.0032
Onchocerca volvulus 0.0094 0.0485 0.9559
Loa Loa (eye worm) potassium voltage-gated channel subfamily Q member 5 0.0166 0.0928 0.1479
Loa Loa (eye worm) NNMT/PNMT/TEMT family protein 0.1034 0.627 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0255 0.1478 0.2358
Giardia lamblia Fructose-bisphosphate aldolase 0.0224 0.1283 1
Trichomonas vaginalis ap endonuclease, putative 0.0037 0.0137 0.0072
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0037 0.0137 0.2096
Schistosoma mansoni microtubule-associated protein tau 0.0679 0.4085 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0162 0.0906 0.1446
Treponema pallidum fructose-bisphosphate aldolase 0.0224 0.1283 1
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0036 0.0129 0.543
Loa Loa (eye worm) hypothetical protein 0.0018 0.002 0.0032
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0081 0.0404 0.099
Schistosoma mansoni retinoic acid receptor RXR 0.002 0.0032 0.0078
Echinococcus multilocularis neutral alpha glucosidase AB 0.0036 0.0129 0.0129
Schistosoma mansoni hypothetical protein 0.0532 0.3181 0.7788
Plasmodium falciparum FAD-linked sulfhydryl oxidase ERV1, putative 0.0034 0.0119 0.868
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0079 0.0126
Echinococcus multilocularis potassium voltage gated channel subfamily KQT 0.0369 0.2175 0.2175
Brugia malayi Nuclear hormone receptor family member nhr-1 0.002 0.0032 0.0051
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.002 0.0032 0.0032
Echinococcus granulosus GPCR family 2 0.0081 0.0404 0.099
Loa Loa (eye worm) hypothetical protein 0.1034 0.627 1
Onchocerca volvulus Bile acid receptor homolog 0.002 0.0032 0.063
Loa Loa (eye worm) hypothetical protein 0.002 0.0032 0.0051
Echinococcus granulosus geminin 0.0532 0.3181 0.7788
Brugia malayi NNMT/PNMT/TEMT family protein 0.1034 0.627 1
Loa Loa (eye worm) hepatopoietin HPO2 0.0034 0.0119 0.019
Brugia malayi AMP-binding enzyme family protein 0.0025 0.0058 0.0093
Schistosoma mansoni coup transcription factor 0.002 0.0032 0.0078
Schistosoma mansoni thyroid hormone receptor 0.002 0.0032 0.0078
Brugia malayi Steroid receptor seven-up type 2 0.002 0.0032 0.0051
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.002 0.0032 0.0051
Brugia malayi Nuclear hormone receptor-like 1 0.002 0.0032 0.0051
Echinococcus multilocularis FAD linked sulfhydryl oxidase ALR 0.0034 0.0119 0.0119
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.002 0.0032 0.0032
Schistosoma mansoni lamin 0.0028 0.0079 0.0193
Schistosoma mansoni RAR-like nuclear receptor 0.002 0.0032 0.0078
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0224 0.1283 1
Schistosoma mansoni alpha-glucosidase 0.014 0.0767 0.1879
Brugia malayi Nuclear hormone receptor family member nhr-40 0.002 0.0032 0.0051
Echinococcus multilocularis FTZ F1 alpha 0.002 0.0032 0.0032
Echinococcus multilocularis thyroid hormone receptor alpha 0.002 0.0032 0.0032
Echinococcus granulosus nuclear receptor 2DBD gamma 0.002 0.0032 0.0078
Schistosoma mansoni steroid hormone receptor ad4bp 0.002 0.0032 0.0078
Plasmodium falciparum acyl-CoA synthetase 0.0018 0.002 0.1459
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0037 0.0137 0.2182
Echinococcus multilocularis geminin 0.0532 0.3181 0.3181
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0224 0.1283 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.002 0.0109
Onchocerca volvulus 0.0028 0.0079 0.1555
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.002 0.0032 0.0078
Loa Loa (eye worm) hypothetical protein 0.002 0.0032 0.0051
Schistosoma mansoni voltage-gated potassium channel KCNQ 0.0369 0.2175 0.5326
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.0058 0.0683
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0037 0.0137 1
Loa Loa (eye worm) voltage-gated potassium channel 0.0362 0.2137 0.3408
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0162 0.0906 0.1446
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0037 0.0137 1
Brugia malayi intermediate filament protein 0.0028 0.0079 0.0126
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0025 0.0058 0.0784
Loa Loa (eye worm) hypothetical protein 0.1034 0.627 1
Onchocerca volvulus 0.0098 0.0508 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0255 0.1478 0.2358
Brugia malayi Calcitonin receptor-like protein seb-1 0.0255 0.1478 0.2358
Echinococcus multilocularis potassium voltage gated channel subfamily KQT 0.0166 0.0928 0.0928
Loa Loa (eye worm) hypothetical protein 0.0025 0.0058 0.0093
Brugia malayi Nuclear hormone receptor family member nhr-49 0.002 0.0032 0.0051
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.002 0.0032 0.0051
Brugia malayi latrophilin 2 splice variant baaae 0.0175 0.0981 0.1565
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0081 0.0404 0.099
Brugia malayi Latrophilin receptor protein 2 0.0081 0.0404 0.0645
Loa Loa (eye worm) hypothetical protein 0.0018 0.002 0.0032
Loa Loa (eye worm) hypothetical protein 0.002 0.0032 0.0051
Echinococcus multilocularis lysosomal alpha glucosidase 0.0162 0.0906 0.0906
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0025 0.0058 0.0683
Brugia malayi Voltage-gated potassium channel, KCNQ (Kv7-like) alpha-subunit. C. elegans kqt-1 ortholog 0.0369 0.2175 0.3469
Brugia malayi steroid hormone receptor 0.002 0.0032 0.0051
Loa Loa (eye worm) hypothetical protein 0.0255 0.1478 0.2358
Echinococcus multilocularis lysosomal alpha glucosidase 0.0162 0.0906 0.0906
Loa Loa (eye worm) hypothetical protein 0.0081 0.0404 0.0645
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0081 0.0404 0.0404
Plasmodium vivax FAD-linked sulfhydryl oxidase ERV1, putative 0.0034 0.0119 0.868
Schistosoma mansoni hypothetical protein 0.0098 0.0508 0.1243
Schistosoma mansoni hypothetical protein 0.0081 0.0404 0.099
Schistosoma mansoni hypothetical protein 0.0081 0.0404 0.099
Loa Loa (eye worm) hypothetical protein 0.002 0.0032 0.0051
Loa Loa (eye worm) hypothetical protein 0.0018 0.002 0.0032
Echinococcus multilocularis microtubule associated protein 2 0.0679 0.4085 0.4085
Echinococcus multilocularis musashi 0.0028 0.0079 0.0079
Schistosoma mansoni intermediate filament proteins 0.0028 0.0079 0.0193
Echinococcus granulosus intermediate filament protein 0.0028 0.0079 0.0193
Onchocerca volvulus 0.002 0.0032 0.063
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0025 0.0058 0.0784
Echinococcus granulosus FAD linked sulfhydryl oxidase ALR 0.0034 0.0119 0.0292
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0036 0.0129 0.0578
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0224 0.1283 1
Leishmania major hypothetical protein, conserved 0.0034 0.0119 0.7708
Brugia malayi nuclear receptor NHR-88 0.002 0.0032 0.0051
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0081 0.0404 0.0645
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0037 0.0137 0.0137
Loa Loa (eye worm) hypothetical protein 0.002 0.0032 0.0051
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.002 0.5
Plasmodium vivax acyl-CoA synthetase, putative 0.0018 0.002 0.1459
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.002 0.0032 0.0051
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.002 0.0032 0.0078
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0079 0.0126
Loa Loa (eye worm) hypothetical protein 0.0166 0.0928 0.1479
Schistosoma mansoni lipoxygenase 0.0042 0.0167 0.0409
Echinococcus granulosus retinoic acid receptor rxr beta a 0.002 0.0032 0.0078
Schistosoma mansoni nuclear hormone receptor 0.002 0.0032 0.0078
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0129 0.543
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.002 0.0032 0.0051
Entamoeba histolytica hypothetical protein 0.0035 0.0123 0.0528
Loa Loa (eye worm) steroid hormone receptor 0.002 0.0032 0.0051
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0037 0.0137 1
Brugia malayi hypothetical protein 0.0035 0.0123 0.0196
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0224 0.1283 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.002 0.0032 0.0051

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 0.003 uM Effective dose was determined for extracellular promastigotes of Leishmania donovani L82 at 72 h ChEMBL. 14695832
ED50 (functional) = 0.003 uM Effective dose was determined for extracellular promastigotes of Leishmania donovani L82 at 72 h ChEMBL. 14695832
ED50 (functional) = 0.005 uM Effective dose was determined for extracellular promastigotes of Leishmania mexicana BEL21 at 72 h ChEMBL. 14695832
ED50 (functional) = 0.005 uM Effective dose was determined for extracellular promastigotes of Leishmania mexicana BEL21 at 72 h ChEMBL. 14695832
ED50 (functional) = 0.007 uM Effective dose was determined for extracellular promastigotes of Leishmania amazonensis LV81 at 72 h ChEMBL. 14695832
ED50 (functional) = 0.01 uM Effective dose was determined for extracellular promastigotes of Leishmania mexicana LV4 at 72 h ChEMBL. 14695832
ED50 (functional) = 0.01 uM Effective dose was determined for extracellular promastigotes of Leishmania mexicana LV4 at 72 h ChEMBL. 14695832
ED50 (functional) = 0.012 uM Effective dose was determined for extracellular promastigotes of Leishmania major JISH118 at 72 h ChEMBL. 14695832
ED50 (functional) = 0.012 uM Effective dose was determined for extracellular promastigotes of Leishmania major JISH118 at 72 h ChEMBL. 14695832
ED50 (functional) = 0.057 uM Effective dose was determined for extracellular promastigotes of Leishmania aethiopica Khartoum at 72 h ChEMBL. 14695832
ED50 (functional) = 0.12 uM Effective dose was determined for extracellular promastigotes of Leishmania panamensis BOYNTON at 72 h ChEMBL. 14695832
ED50 (functional) = 0.81 uM Effective dose was determined for intracellular amastigotes of Leishmania major JISH118 at 72 h in infected macrophages at 34C (experiment 1) ChEMBL. 14695832
ED50 (functional) = 0.81 uM Effective dose was determined for intracellular amastigotes of Leishmania major JISH118 at 72 h in infected macrophages at 34C (experiment 1) ChEMBL. 14695832
ED50 (functional) < 1.12 uM Effective dose was determined for intracellular amastigotes of Leishmania panamensis BOYNTON at 72 h in infected macrophages at 34C (experiment 1) ChEMBL. 14695832
ED50 (functional) = 1.188 uM Effective dose was determined for intracellular amastigotes of Leishmania panamensis BOYNTON at 72 h in infected macrophages at 37 degree C (experiment 2) ChEMBL. 14695832
ED50 (functional) = 1.22 uM Effective dose was determined for intracellular amastigotes of Leishmania donovani L82 at 72 h in infected macrophages at 37 degree C (experiment 2) ChEMBL. 14695832
ED50 (functional) = 1.22 uM Effective dose was determined for intracellular amastigotes of Leishmania donovani L82 at 72 h in infected macrophages at 37 degree C (experiment 2) ChEMBL. 14695832
ED50 (functional) = 1.25 uM Effective dose was determined for intracellular amastigotes of Leishmania donovani L82 at 72 h in infected macrophages at 34C (experiment 1) ChEMBL. 14695832
ED50 (functional) = 1.25 uM Effective dose was determined for intracellular amastigotes of Leishmania donovani L82 at 72 h in infected macrophages at 34C (experiment 1) ChEMBL. 14695832
ED50 (functional) = 1.659 uM Effective dose was determined for intracellular amastigotes of Leishmania aethiopica Khartoum at 72 h in infected macrophages at 34C (experiment 1) ChEMBL. 14695832
ED50 (functional) = 1.893 uM Effective dose was determined for intracellular amastigotes of Leishmania major JISH118 at 72 h in infected macrophages at 37 degree C (experiment 2) ChEMBL. 14695832
ED50 (functional) = 1.893 uM Effective dose was determined for intracellular amastigotes of Leishmania major JISH118 at 72 h in infected macrophages at 37 degree C (experiment 2) ChEMBL. 14695832
ED50 (functional) = 2.508 uM Effective dose was determined for intracellular amastigotes of Leishmania mexicana LV4 at 72 h in infected macrophages at 37 degree C (experiment 2) ChEMBL. 14695832
ED50 (functional) = 2.508 uM Effective dose was determined for intracellular amastigotes of Leishmania mexicana LV4 at 72 h in infected macrophages at 37 degree C (experiment 2) ChEMBL. 14695832
ED50 (functional) = 2.583 uM Effective dose was determined for intracellular amastigotes of Leishmania mexicana LV4 at 72 h in infected macrophages at 34C (experiment 1) ChEMBL. 14695832
ED50 (functional) = 2.583 uM Effective dose was determined for intracellular amastigotes of Leishmania mexicana LV4 at 72 h in infected macrophages at 34C (experiment 1) ChEMBL. 14695832
ED50 (functional) = 3.99 uM Effective dose was determined for intracellular amastigotes of Leishmania aethiopica Khartoum at 72 h in infected macrophages at 37 degree C (experiment 2) ChEMBL. 14695832
ED50 (functional) = 8.814 uM Effective dose was determined for intracellular amastigotes of Leishmania amazonensis LV81 at 72 h in infected macrophages at 34C (experiment 1) ChEMBL. 14695832
logD (ADMET) = 1.83 Distribution Coefficient of the compound was determined at pH 5 ChEMBL. 14695832
logD (ADMET) = 2.96 Distribution Coefficient of the compound was determined at pH 3 ChEMBL. 14695832
logD (ADMET) = 11.6 Distribution Coefficient of the compound was determined at pH 7.4 ChEMBL. 14695832
pKa = 2.28 Ionization constant (pKa) was determined ChEMBL. 14695832
Solubility > 3.5 mg ml-1 Aqueous Solubility of the compound was determined at pH 7.4 ChEMBL. 14695832
Solubility > 3.5 mg ml-1 Aqueous Solubility of the compound was determined at pH 5 ChEMBL. 14695832
Solubility > 3.5 mg ml-1 Aqueous Solubility of the compound was determined at pH 3 ChEMBL. 14695832
T1/2 (ADMET) = 0.5 hr Half-life for rate of hydrolysis was determined at pH 7.4 ChEMBL. 14695832
T1/2 (ADMET) = 8 hr Half-life for rate of hydrolysis was determined at pH 5 ChEMBL. 14695832
T1/2 (ADMET) = 97 hr Half-life for rate of hydrolysis was determined at pH 3 ChEMBL. 14695832
T1/2 (ADMET) = 3.8 min Half-life for rate of hydrolysis was determined in alkaline phosphatase solution (pH 7.4) ChEMBL. 14695832
T1/2 (ADMET) = 10.5 min Half-life for rate of hydrolysis was determined in in human skin homogenate (pH 7.4) ChEMBL. 14695832

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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

Bibliographic References

1 literature reference was collected for this gene.

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