Detailed information for compound 433664

Basic information

Technical information
  • TDR Targets ID: 433664
  • Name: 4-[[4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-meth ylanilino]pyrimidin-2-yl]amino]benzonitrile
  • MW: 386.837 | Formula: C21H15ClN6
  • H donors: 2 H acceptors: 4 LogP: 4.81 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#C/C=C/c1cc(C)c(c(c1)Cl)Nc1ccnc(n1)Nc1ccc(cc1)C#N
  • InChi: 1S/C21H15ClN6/c1-14-11-16(3-2-9-23)12-18(22)20(14)27-19-8-10-25-21(28-19)26-17-6-4-15(13-24)5-7-17/h2-8,10-12H,1H3,(H2,25,26,27,28)/b3-2+
  • InChiKey: NKAVAPDENJEDTD-NSCUHMNNSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[[4-[2-chloro-4-[(E)-2-cyanovinyl]-6-methyl-anilino]pyrimidin-2-yl]amino]benzonitrile
  • 4-[[4-[2-chloro-4-[(E)-2-cyanovinyl]-6-methylanilino]-2-pyrimidinyl]amino]benzonitrile
  • 4-[[4-[[2-chloro-4-[(E)-2-cyanoethenyl]-6-methyl-phenyl]amino]pyrimidin-2-yl]amino]benzenecarbonitrile
  • 4-[[4-[[2-chloro-4-[(E)-2-cyanoethenyl]-6-methylphenyl]amino]pyrimidin-2-yl]amino]benzonitrile
  • 4-[[4-[[2-chloro-4-[(E)-2-cyanovinyl]-6-methyl-phenyl]amino]pyrimidin-2-yl]amino]benzonitrile
  • 4-[[4-[[2-chloro-4-[(E)-2-cyanovinyl]-6-methylphenyl]amino]-2-pyrimidinyl]amino]benzonitrile
  • 4-[[4-[[2-chloro-4-[(E)-2-cyanoethenyl]-6-methyl-phenyl]amino]pyrimidin-2-yl]amino]benzonitrile
  • 4-{4-[2-Chloro-4-((E)-2-cyano-vinyl)-6-methyl-phenylamino]-pyrimidin-2-ylamino}-benzonitrile
  • AIDS-169095
  • AIDS169095

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
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0061 0.6929 1
Onchocerca volvulus Hexokinase homolog 0.0022 0.1623 0.06
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0021 0.147 0.0932
Plasmodium falciparum ATP-dependent DNA helicase Q1 0.0022 0.1518 0.0673
Trichomonas vaginalis PIKK family atypical protein kinase 0.0013 0.0362 0.0239
Loa Loa (eye worm) phosphatidylinositol 3 0.0074 0.8775 0.9032
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0016 0.0724 0.097
Trypanosoma brucei hexokinase 0.0036 0.3455 0.4972
Giardia lamblia Rrm3p helicase 0.0061 0.6929 1
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0021 0.147 0.0932
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0021 0.147 0.2056
Echinococcus multilocularis Polycystic kidney disease protein 0.0021 0.1378 0.1284
Schistosoma mansoni thyroid hormone receptor 0.0019 0.1107 0.1107
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0058 0.6486 0.6448
Echinococcus multilocularis hexokinase 0.0036 0.3455 0.3383
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0031 0.2838 0.3919
Brugia malayi Steroid receptor seven-up type 2 0.0019 0.1107 0.1084
Trichomonas vaginalis DNA helicase recq, putative 0.0022 0.1518 0.1956
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0045 0.4716 0.6807
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0016 0.0724 0.1045
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0016 0.0724 0.0777
Trichomonas vaginalis PIKK family atypical protein kinase 0.0014 0.0505 0.045
Loa Loa (eye worm) hypothetical protein 0.0019 0.1107 0.1087
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0019 0.1107 0.1107
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0019 0.1107 0.1084
Onchocerca volvulus 0.0036 0.3455 0.2729
Echinococcus multilocularis hexokinase type 2 0.0036 0.3455 0.3383
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0016 0.0724 0.102
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0016 0.0724 0.0777
Loa Loa (eye worm) hypothetical protein 0.0029 0.2603 0.2637
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0019 0.1107 0.1107
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0016 0.0724 0.0688
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0019 0.1107 0.101
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0045 0.4716 0.678
Brugia malayi nuclear receptor RXR 0.0011 0.0108 0.0049
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0058 0.6486 0.6448
Loa Loa (eye worm) hypothetical protein 0.0024 0.1892 0.1901
Echinococcus multilocularis bloom syndrome protein 0.0022 0.1518 0.1425
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.147 0.1886
Brugia malayi nuclear receptor NHR-88 0.0019 0.1107 0.1084
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0019 0.1107 0.101
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0061 0.6929 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.1068 0.1288
Echinococcus multilocularis hexokinase 0.0036 0.3455 0.3383
Trichomonas vaginalis PIKK family atypical protein kinase 0.0013 0.0362 0.0239
Schistosoma mansoni polycystin 1-related 0.0021 0.1378 0.1378
Trichomonas vaginalis PIKK family atypical protein kinase 0.0017 0.0907 0.1049
Loa Loa (eye worm) hypothetical protein 0.0011 0.0108 0.0052
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0061 0.6929 1
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0021 0.147 0.21
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0019 0.1107 0.101
Trichomonas vaginalis PIKK family atypical protein kinase 0.0017 0.0907 0.1049
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0022 0.1518 0.4393
Toxoplasma gondii target of rapamycin (TOR), putative 0.0016 0.0765 0.2214
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0021 0.147 0.1377
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0019 0.1107 0.101
Giardia lamblia GTOR 0.0021 0.147 0.1983
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0021 0.147 0.2122
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.0022 0.1518 0.1425
Brugia malayi hypothetical protein 0.0021 0.1378 0.1365
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0019 0.1107 0.1084
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0061 0.6929 0.6895
Echinococcus granulosus RUN 0.0021 0.1378 0.1284
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0019 0.1107 0.1084
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0017 0.0909 0.1288
Schistosoma mansoni RAR-like nuclear receptor 0.0019 0.1107 0.1107
Loa Loa (eye worm) hypothetical protein 0.0019 0.1107 0.1087
Loa Loa (eye worm) hypothetical protein 0.0022 0.1518 0.1513
Loa Loa (eye worm) hypothetical protein 0.0015 0.0653 0.0617
Schistosoma mansoni lipoxygenase 0.0058 0.6486 0.6486
Loa Loa (eye worm) RecQ helicase 0.0022 0.1518 0.1513
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0042 0.4361 0.6294
Trypanosoma cruzi hexokinase, putative 0.0036 0.3455 0.4944
Entamoeba histolytica hypothetical protein, conserved 0.0061 0.6929 1
Trypanosoma cruzi target of rapamycin kinase 3 0.0017 0.0909 0.1239
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0011 0.0108 0.0052
Onchocerca volvulus Bile acid receptor homolog 0.0081 0.9709 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0019 0.1107 0.101
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0019 0.1107 0.101
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0038 0.3824 0.39
Entamoeba histolytica hexokinase 1 0.0036 0.3455 0.4986
Trichomonas vaginalis PIKK family atypical protein kinase 0.0013 0.0346 0.0215
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0061 0.6929 1
Brugia malayi hypothetical protein 0.0011 0.0108 0.0049
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0031 0.2838 0.3919
Schistosoma mansoni lipoxygenase 0.0021 0.1378 0.1378
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.0022 0.1518 0.1425
Brugia malayi nuclear hormone receptor 0.0019 0.1107 0.1084
Trichomonas vaginalis conserved hypothetical protein 0.0061 0.6929 1
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0021 0.147 0.1377
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.147 0.1886
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0019 0.1107 0.101
Loa Loa (eye worm) phosphatidylinositol 3 0.0021 0.147 0.1464
Brugia malayi Nuclear hormone receptor-like 1 0.0011 0.0108 0.0049
Loa Loa (eye worm) hypothetical protein 0.0011 0.0108 0.0052
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0021 0.1378 0.1988
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0019 0.1107 0.1084
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0019 0.1107 0.1087
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0083 1 1
Brugia malayi Bloom's syndrome protein homolog 0.0022 0.1518 0.151
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0022 0.1518 0.0673
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.0022 0.1518 0.1011
Schistosoma mansoni DNA helicase recq5 0.0022 0.1518 0.1518
Brugia malayi hexokinase type II 0.0011 0.0103 0.0043
Entamoeba histolytica recQ family DNA helicase 0.0011 0.0058 0.0083
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0045 0.4716 0.678
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0021 0.147 0.147
Schistosoma mansoni hexokinase 0.0036 0.3455 0.3455
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0045 0.4716 0.6711
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0019 0.1107 0.1084
Trichomonas vaginalis DNA helicase recq1, putative 0.0022 0.1518 0.1956
Trichomonas vaginalis PIKK family atypical protein kinase 0.0012 0.0204 0.0003
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0061 0.6929 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0019 0.1107 0.1084
Trichomonas vaginalis PIKK family atypical protein kinase 0.0016 0.0765 0.0837
Loa Loa (eye worm) hypothetical protein 0.0011 0.0058 0.0000000012723
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0019 0.1107 0.1084
Schistosoma mansoni hypothetical protein 0.0021 0.1378 0.1378
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0019 0.1107 0.1084
Leishmania major hexokinase, putative 0.0036 0.3455 0.4229
Onchocerca volvulus 0.0021 0.1378 0.0315
Echinococcus granulosus bloom syndrome protein 0.0022 0.1518 0.1425
Loa Loa (eye worm) hexokinase 0.0036 0.3455 0.352
Loa Loa (eye worm) hypothetical protein 0.0019 0.1107 0.1087
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0019 0.1107 0.101
Echinococcus multilocularis hexokinase 0.0036 0.3455 0.3383
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.0061 0.6929 0.6895
Schistosoma mansoni rab6-interacting 0.0021 0.1378 0.1378
Echinococcus granulosus ecdysone induced protein 78C 0.0019 0.1107 0.101
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0019 0.1107 0.1107
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0016 0.0724 0.0777
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0045 0.4716 0.4825
Schistosoma mansoni hypothetical protein 0.0061 0.6929 0.6929
Loa Loa (eye worm) hypothetical protein 0.0019 0.1107 0.1087
Echinococcus granulosus ATP dependent DNA helicase Q5 0.0022 0.1518 0.1425
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0019 0.1107 0.101
Trichomonas vaginalis PIKK family atypical protein kinase 0.0016 0.0765 0.0837
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0045 0.4716 0.6711
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0022 0.1518 0.2125
Leishmania major hexokinase, putative 0.0036 0.3455 0.4229
Trypanosoma brucei hexokinase, putative 0.0036 0.3455 0.4972
Trichomonas vaginalis PIKK family atypical protein kinase 0.0017 0.0907 0.1049
Echinococcus granulosus FTZ F1 alpha 0.0019 0.1107 0.101
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.147 0.1886
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0019 0.1107 0.1107
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0011 0.0108 0.0108
Loa Loa (eye worm) doublecortin family protein 0.0021 0.1378 0.1368
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0019 0.1107 0.101
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0019 0.1107 0.1087
Schistosoma mansoni steroid hormone receptor ad4bp 0.0019 0.1107 0.1107
Echinococcus granulosus hexokinase 0.0036 0.3455 0.3383
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0019 0.1107 0.1084
Loa Loa (eye worm) hypothetical protein 0.0011 0.0108 0.0052
Trichomonas vaginalis PIKK family atypical protein kinase 0.0013 0.0346 0.0215
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0022 0.1518 0.4393
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0019 0.1107 0.1084
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0019 0.1107 0.1087
Echinococcus granulosus hexokinase 0.0036 0.3455 0.3383
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0021 0.147 0.1461
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0019 0.1107 0.1107
Loa Loa (eye worm) hypothetical protein 0.0021 0.1378 0.1368
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0045 0.4716 0.6711
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0019 0.1107 0.1084
Schistosoma mansoni rab6-interacting 0.0021 0.1378 0.1378
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0061 0.6929 1
Trypanosoma cruzi hexokinase, putative 0.0036 0.3455 0.4944
Echinococcus multilocularis lipoxygenase domain containing protein 0.0021 0.1378 0.1284
Plasmodium falciparum hexokinase 0.0036 0.3455 1
Echinococcus granulosus lipoxygenase domain containing protein 0.0021 0.1378 0.1284
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0019 0.1107 0.1087
Trichomonas vaginalis PIKK family atypical protein kinase 0.0012 0.0204 0.0003
Brugia malayi Hexokinase family protein 0.0036 0.3455 0.3518
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0016 0.0724 0.0724
Giardia lamblia Sgs1 DNA helicase, putative 0.0022 0.1518 0.2052
Echinococcus multilocularis lipoxygenase domain containing protein 0.0021 0.1378 0.1284
Brugia malayi hypothetical protein 0.0021 0.1378 0.1365
Trichomonas vaginalis DNA helicase recq, putative 0.0022 0.1518 0.1956
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0022 0.1518 0.151
Echinococcus granulosus ATP dependent DNA helicase Q1 0.0022 0.1518 0.1425
Schistosoma mansoni thyroid hormone receptor 0.0019 0.1107 0.1107
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0019 0.1107 0.1084
Trichomonas vaginalis PIKK family atypical protein kinase 0.0015 0.0564 0.0539
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0016 0.0724 0.1045
Loa Loa (eye worm) ATP-dependent DNA helicase 0.0022 0.1518 0.1513
Echinococcus granulosus hexokinase type 2 0.0036 0.3455 0.3383
Loa Loa (eye worm) hexokinase 0.0036 0.3455 0.352
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0011 0.0058 0.0167
Loa Loa (eye worm) hexokinase 0.0011 0.0061 0.0003
Entamoeba histolytica DNA repair and recombination protein, putative 0.0061 0.6929 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0021 0.147 0.2056
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.0011 0.0058 0.0167
Treponema pallidum hexokinase (hxk) 0.0036 0.3455 1
Brugia malayi hexokinase 0.0036 0.3455 0.3518
Entamoeba histolytica hexokinase 2 0.0036 0.3455 0.4986
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0019 0.1107 0.1087
Loa Loa (eye worm) hexokinase 0.0022 0.1623 0.1622
Onchocerca volvulus 0.0036 0.3455 0.2729
Trichomonas vaginalis PIKK family atypical protein kinase 0.0016 0.0765 0.0837
Brugia malayi photoreceptor-specific nuclear receptor 0.0019 0.1107 0.1084
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0022 0.1613 0.2192
Loa Loa (eye worm) hypothetical protein 0.0021 0.1378 0.1368
Brugia malayi steroid hormone receptor 0.0019 0.1107 0.1084
Toxoplasma gondii hexokinase 0.0036 0.3455 1
Echinococcus multilocularis RUN 0.0021 0.1378 0.1284
Loa Loa (eye worm) hypothetical protein 0.0011 0.0108 0.0052
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0013 0.0369 0.0453
Trichomonas vaginalis PIKK family atypical protein kinase 0.0012 0.0204 0.0003
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0022 0.1518 0.151
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0021 0.147 0.21
Echinococcus multilocularis FTZ F1 alpha 0.0019 0.1107 0.101
Trichomonas vaginalis PIKK family atypical protein kinase 0.0017 0.0907 0.1049
Schistosoma mansoni retinoic acid receptor RXR 0.0019 0.1107 0.1107
Brugia malayi Nuclear hormone receptor-like 1 0.0019 0.1107 0.1084
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0019 0.1107 0.1107
Schistosoma mansoni loxhd1 0.0021 0.1378 0.1378
Schistosoma mansoni blooms syndrome DNA helicase 0.0011 0.0058 0.0058
Loa Loa (eye worm) hexokinase type II 0.0036 0.3455 0.352
Brugia malayi Hexokinase family protein 0.0022 0.1623 0.162
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0011 0.0108 0.0108
Loa Loa (eye worm) hypothetical protein 0.0011 0.0103 0.0046
Entamoeba histolytica hypothetical protein 0.0036 0.3491 0.5039
Echinococcus multilocularis ecdysone induced protein 78C 0.0019 0.1107 0.101
Loa Loa (eye worm) hypothetical protein 0.0011 0.0108 0.0052
Brugia malayi ecdysteroid receptor 0.0081 0.9709 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.1107 0.1087
Loa Loa (eye worm) hypothetical protein 0.0081 0.9709 1
Echinococcus granulosus lipoxygenase domain containing protein 0.0021 0.1378 0.1284
Trichomonas vaginalis PIKK family atypical protein kinase 0.0016 0.0765 0.0837
Trypanosoma brucei hexokinase 0.0036 0.3455 0.4972
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0029 0.2603 0.2635
Loa Loa (eye worm) hypothetical protein 0.0019 0.1107 0.1087
Trichomonas vaginalis PIKK family atypical protein kinase 0.0016 0.0765 0.0837
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0019 0.1107 0.101
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0019 0.1107 0.1087
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0019 0.1107 0.1084
Schistosoma mansoni coup transcription factor 0.0019 0.1107 0.1107
Onchocerca volvulus 0.0022 0.1623 0.06
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0029 0.2603 0.2522
Trichomonas vaginalis PIKK family atypical protein kinase 0.0016 0.0765 0.0837
Onchocerca volvulus 0.0036 0.3455 0.2729
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0036 0.3491 0.5039
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0019 0.1107 0.101
Onchocerca volvulus 0.0021 0.1378 0.0315
Brugia malayi Nuclear hormone receptor-like 1 0.0011 0.0108 0.0049
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.0022 0.1518 0.2169
Trichomonas vaginalis PIKK family atypical protein kinase 0.0017 0.0907 0.1049
Plasmodium vivax hexokinase, putative 0.0036 0.3455 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0013 0.0369 0.0323
Entamoeba histolytica recQ family helicase, putative 0.0022 0.1518 0.2191
Loa Loa (eye worm) steroid hormone receptor 0.0019 0.1107 0.1087
Schistosoma mansoni DNA helicase recq1 0.0022 0.1518 0.1518
Brugia malayi hypothetical protein 0.0011 0.0108 0.0049
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0029 0.2603 0.2522
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0083 1 1
Echinococcus granulosus hexokinase 0.0036 0.3455 0.3383
Loa Loa (eye worm) hypothetical protein 0.0011 0.0103 0.0046
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0019 0.1107 0.101
Trichomonas vaginalis PIKK family atypical protein kinase 0.0013 0.0362 0.0239
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0019 0.1107 0.1087
Trichomonas vaginalis PIKK family atypical protein kinase 0.0016 0.0765 0.0837
Trichomonas vaginalis PIKK family atypical protein kinase 0.0012 0.0204 0.0003
Brugia malayi Doublecortin family protein 0.0021 0.1378 0.1365
Loa Loa (eye worm) hypothetical protein 0.0019 0.1107 0.1087
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0019 0.1107 0.101
Plasmodium vivax multidomain scavenger receptor, putative 0.0021 0.1378 0.3989
Echinococcus granulosus Polycystic kidney disease protein 0.0021 0.1378 0.1284
Schistosoma mansoni nuclear hormone receptor 0.0019 0.1107 0.1107
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0061 0.6929 1
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0021 0.147 0.2122

Activities

Activity type Activity value Assay description Source Reference
AUC (ADMET) = 910 ng.hr/ml AUC in Wistar rat at 10 mg/kg, po ChEMBL. 17223230
AUC (ADMET) = 17600 ng.hr/ml AUC in Beagle dog at 10 mg/kg, po ChEMBL. 17223230
CC50 (ADMET) = 2606 nM Cytotoxicity against human MT4 cells after 3 days by EGFP based replication assay ChEMBL. 17223230
CC50 (ADMET) = 2606 nM Cytotoxicity against human MT4 cells after 3 days by EGFP based replication assay ChEMBL. 17223230
Cmax (ADMET) = 182 ng/ml Cmax in Wistar rat at 10 mg/kg, po ChEMBL. 17223230
Cmax (ADMET) = 1040 ng/ml Cmax in Beagle dog at 10 mg/kg, po ChEMBL. 17223230
EC50 (functional) = 0.1 nM Antiviral activity against HIV1 LAI with RT K103N mutation in MT4 cells by EGFP based replication assay ChEMBL. 17223230
EC50 (functional) = 0.4 nM Antiviral activity against HIV1 LAI with RT L100I mutation in MT4 cells by EGFP based replication assay ChEMBL. 17223230
EC50 (functional) = 0.5 nM Antiviral activity against HIV1 LAI with RT F227C mutation in MT4 cells by EGFP based replication assay ChEMBL. 17223230
EC50 (functional) = 0.5 nM Antiviral activity against HIV1 LAI with RT F227C and V106A mutation in MT4 cells by EGFP based replication assay ChEMBL. 17223230
EC50 (functional) = 0.8 nM Antiviral activity against wild type HIV1 LAI infected in MT4 cells by EGFP based replication assay ChEMBL. 17223230
EC50 (functional) = 2.3 nM Antiviral activity against HIV1 LAI with RT Y188L mutation in MT4 cells by EGFP based replication assay ChEMBL. 17223230
EC50 (functional) = 2.3 nM Antiviral activity against HIV1 LAI with RT Y181C mutation in MT4 cells by EGFP based replication assay ChEMBL. 17223230
EC50 (functional) = 4.1 nM Antiviral activity against HIV1 LAI with RT K103N and Y181C mutation in MT4 cells by EGFP based replication assay ChEMBL. 17223230
EC50 (functional) = 6.6 nM Antiviral activity against HIV1 LAI with RT L100I and K103N mutation in MT4 cells by EGFP based replication assay ChEMBL. 17223230
Ratio CC50/EC50 (functional) = 3316 Selectivity index, ratio of CC50 for human MT4 cells to EC50 for HIV1 LAI ChEMBL. 17223230
Stabilty (ADMET) = 39 % Metabolic stability in human liver microsomes after 15 mins ChEMBL. 17223230
Stabilty (ADMET) = 60 % Metabolic stability in dog liver microsomes after 15 mins ChEMBL. 17223230
Stabilty (ADMET) = 72 % Metabolic stability in rat liver microsomes after 15 mins ChEMBL. 17223230
t1/2 (ADMET) = 3.54 hr Half life in Wistar rat at 10 mg/kg, po after 6 hrs ChEMBL. 17223230
t1/2 (ADMET) = 14.5 hr Half life in Beagle dog at 10 mg/kg, po after 23 hrs ChEMBL. 17223230

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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