Detailed information for compound 433656

Basic information

Technical information
  • TDR Targets ID: 433656
  • Name: 4-[[4-[4-[(E)-2-cyanoethenyl]anilino]pyrimidi n-2-yl]amino]benzonitrile
  • MW: 338.365 | Formula: C20H14N6
  • H donors: 2 H acceptors: 4 LogP: 3.82 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#C/C=C/c1ccc(cc1)Nc1ccnc(n1)Nc1ccc(cc1)C#N
  • InChi: 1S/C20H14N6/c21-12-1-2-15-3-7-17(8-4-15)24-19-11-13-23-20(26-19)25-18-9-5-16(14-22)6-10-18/h1-11,13H,(H2,23,24,25,26)/b2-1+
  • InChiKey: BLKKNZRUUAWFOA-OWOJBTEDSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[[4-[4-[(E)-2-cyanovinyl]anilino]pyrimidin-2-yl]amino]benzonitrile
  • 4-[[4-[4-[(E)-2-cyanovinyl]anilino]-2-pyrimidinyl]amino]benzonitrile
  • 4-[[4-[[4-[(E)-2-cyanoethenyl]phenyl]amino]pyrimidin-2-yl]amino]benzenecarbonitrile
  • 4-[[4-[[4-[(E)-2-cyanoethenyl]phenyl]amino]pyrimidin-2-yl]amino]benzonitrile
  • 4-[[4-[[4-[(E)-2-cyanovinyl]phenyl]amino]pyrimidin-2-yl]amino]benzonitrile
  • 4-[[4-[[4-[(E)-2-cyanovinyl]phenyl]amino]-2-pyrimidinyl]amino]benzonitrile
  • AIDS439624
  • 4-{4-[4-(2-Cyano-vinyl)-phenylamino]-pyrimidin-2-ylamino}-benzonitrile
  • AIDS-439624

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
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0063 0.0956 0.1141
Loa Loa (eye worm) Smad1 0.0029 0.0276 0.033
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0036 0.0403 0.1174
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0059 0.0872 0.2666
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.0089 0.2216
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0036 0.0403 0.1223
Loa Loa (eye worm) MH2 domain-containing protein 0.0433 0.8381 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0017 0.003 0.5
Mycobacterium tuberculosis Hypothetical protein 0.0018 0.0042 0.0128
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0036 0.0405 0.0483
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0403 1
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0112 0.1937 0.231
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0022 0.0135 0.3366
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0059 0.0872 0.2666
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0036 0.0403 0.0403
Trichomonas vaginalis penicillin-binding protein, putative 0.0028 0.0245 0.6097
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.003 0.0284 0.2776
Loa Loa (eye worm) hypothetical protein 0.0016 0.0012 0.0014
Mycobacterium tuberculosis Probable esterase LipL 0.0028 0.0245 0.075
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0403 1
Toxoplasma gondii ABC1 family protein 0.0028 0.0245 0.235
Trypanosoma cruzi hypothetical protein, conserved 0.0028 0.0245 0.0746
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0028 0.0245 0.075
Loa Loa (eye worm) phosphatidylinositol 3 0.0036 0.0403 0.048
Plasmodium falciparum ataxin-2 like protein, putative 0.0017 0.003 0.5
Loa Loa (eye worm) fatty acid synthase 0.0058 0.0857 0.1022
Echinococcus granulosus TGF beta signal transducer SmadC 0.0029 0.0276 0.0276
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0028 0.0245 0.0998
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0028 0.0245 0.0998
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0042 0.0538 0.1643
Echinococcus granulosus geminin 0.0138 0.246 0.246
Echinococcus multilocularis GPCR, family 2 0.0034 0.0366 0.0366
Leishmania major hypothetical protein, conserved 0.0017 0.003 0.0088
Schistosoma mansoni methyltransferase-related 0.0018 0.0042 0.017
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0036 0.0403 0.0403
Echinococcus multilocularis geminin 0.0138 0.246 0.246
Trichomonas vaginalis esterase, putative 0.0028 0.0245 0.6097
Echinococcus multilocularis smad 0.0029 0.0276 0.0276
Entamoeba histolytica Phosphatidylinositol 3- and 4-kinase family 0.002 0.0089 0.2216
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0403 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0036 0.0403 0.1223
Loa Loa (eye worm) latrophilin receptor protein 2 0.0034 0.0366 0.0437
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0107 0.1839 0.2194
Trypanosoma brucei PAB1-binding protein , putative 0.0017 0.003 0.075
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0063 0.0946 0.6337
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0028 0.0245 0.0293
Onchocerca volvulus 0.0103 0.1752 0.9533
Mycobacterium tuberculosis Conserved protein 0.0028 0.0245 0.075
Brugia malayi MH1 domain containing protein 0.0029 0.0276 0.033
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0403 1
Echinococcus granulosus serine protein kinase ATM 0.002 0.0089 0.0089
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.0089 0.2216
Onchocerca volvulus 0.0063 0.0956 0.4496
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0034 0.0366 0.0366
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0063 0.0946 0.2892
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0036 0.0403 0.048
Loa Loa (eye worm) MH2 domain-containing protein 0.0029 0.0276 0.033
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0107 0.1839 0.2194
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0036 0.0403 0.1223
Brugia malayi hypothetical protein 0.006 0.0895 0.1067
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0403 1
Mycobacterium ulcerans thioesterase TesA 0.0049 0.0674 0.4617
Loa Loa (eye worm) MH1 domain-containing protein 0.0029 0.0276 0.033
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0403 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0028 0.0245 0.6097
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.002 0.0092 0.0282
Loa Loa (eye worm) hypothetical protein 0.0099 0.168 0.2005
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0019 0.0057 0.0175
Trichomonas vaginalis conserved hypothetical protein 0.0022 0.0135 0.3366
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.002 0.0089 0.0271
Schistosoma mansoni hypothetical protein 0.0034 0.0366 0.1487
Loa Loa (eye worm) hypothetical protein 0.0028 0.0245 0.0293
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0036 0.0405 0.1646
Loa Loa (eye worm) hypothetical protein 0.002 0.0089 0.0106
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0055 0.0794 0.2428
Schistosoma mansoni eyes absent homolog 0.006 0.0895 0.3637
Echinococcus multilocularis beta LACTamase domain containing family member 0.0028 0.0245 0.0245
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0059 0.0872 0.2666
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0048 0.064 0.4155
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.002 0.0089 0.0363
Loa Loa (eye worm) transcription factor SMAD2 0.0433 0.8381 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0048 0.064 0.4384
Loa Loa (eye worm) beta-lactamase 0.0028 0.0245 0.0293
Schistosoma mansoni smad1 5 8 and 0.0029 0.0276 0.1124
Mycobacterium ulcerans polyketide synthase 0.0059 0.0872 0.5974
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0039 0.047 0.2941
Schistosoma mansoni smad1 5 8 and 0.0029 0.0276 0.1124
Brugia malayi hypothetical protein 0.0017 0.003 0.0036
Giardia lamblia GTOR 0.0036 0.0403 1
Echinococcus granulosus mothers against decapentaplegic 5 0.0029 0.0276 0.0276
Schistosoma mansoni fkbp-rapamycin associated protein 0.002 0.0089 0.0363
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0403 1
Toxoplasma gondii target of rapamycin (TOR), putative 0.0036 0.0403 0.4065
Mycobacterium ulcerans hypothetical protein 0.0028 0.0245 0.1681
Trypanosoma brucei hypothetical protein, conserved 0.0028 0.0245 0.6097
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.0089 0.2216
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0038 0.0455 0.4636
Treponema pallidum sodium- and chloride- dependent transporter 0.0063 0.0956 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0403 1
Loa Loa (eye worm) hypothetical protein 0.0107 0.1839 0.2194
Loa Loa (eye worm) hypothetical protein 0.0022 0.0135 0.0162
Mycobacterium leprae conserved hypothetical protein 0.0028 0.0245 0.1342
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0063 0.0946 0.648
Trypanosoma cruzi target of rapamycin kinase 3 0.0036 0.0403 0.1223
Mycobacterium tuberculosis Conserved protein 0.0028 0.0245 0.075
Echinococcus multilocularis mothers against decapentaplegic 5 0.0029 0.0276 0.0276
Loa Loa (eye worm) norepinephrine transporter 0.0063 0.0956 0.1141
Brugia malayi beta-lactamase 0.0028 0.0245 0.0293
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0063 0.0946 0.2892
Loa Loa (eye worm) hypothetical protein 0.0028 0.0245 0.0293
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0403 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0403 1
Loa Loa (eye worm) solute carrier family 6 member 4 0.0063 0.0956 0.1141
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0403 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0036 0.0405 0.0405
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0034 0.0366 0.0366
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0403 1
Trypanosoma cruzi hypothetical protein, conserved 0.0179 0.3292 1
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0036 0.0403 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0036 0.0405 0.0405
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0059 0.0872 0.581
Onchocerca volvulus Fatty acid synthase homolog 0.0107 0.1826 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0366 0.0437
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0036 0.0405 0.1646
Trichomonas vaginalis D-aminoacylase, putative 0.0028 0.0245 0.6097
Brugia malayi MH2 domain containing protein 0.0029 0.0276 0.033
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0034 0.0366 0.0366
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0403 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.035 0.0417
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0049 0.0674 0.4398
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0403 1
Echinococcus multilocularis serotonin transporter 0.0063 0.0956 0.0956
Echinococcus granulosus serotonin transporter 0.0063 0.0956 0.0956
Brugia malayi beta-lactamase family protein 0.0028 0.0245 0.0293
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0088 0.146 0.4463
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0403 1
Leishmania major phosphatidylinositol 3-kinase, putative 0.0036 0.0403 0.1174
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0057 0.0836 0.2555
Loa Loa (eye worm) nuclear factor I 0.0016 0.0012 0.0014
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0063 0.0956 0.3887
Brugia malayi Methyltransferase-like protein 4 0.0018 0.0042 0.005
Mycobacterium tuberculosis Probable hydrolase 0.0028 0.0245 0.075
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0403 1
Brugia malayi AMP-binding enzyme family protein 0.0055 0.0794 0.0948
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.0089 0.2216
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0036 0.0403 0.0403
Brugia malayi MH1 domain containing protein 0.0016 0.0012 0.0014
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0028 0.0245 0.0293
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0403 1
Mycobacterium tuberculosis Probable thioesterase TesA 0.0049 0.0674 0.2061
Loa Loa (eye worm) hypothetical protein 0.0017 0.003 0.0036
Trypanosoma cruzi PAB1-binding protein , putative 0.0017 0.003 0.0092
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0036 0.0403 0.1223
Echinococcus granulosus beta LACTamase domain containing family member 0.0028 0.0245 0.0245
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0403 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0403 1
Onchocerca volvulus 0.0055 0.0794 0.3472
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0034 0.0366 0.0437
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.0089 0.2216
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.002 0.0089 0.0089
Schistosoma mansoni hypothetical protein 0.0034 0.0366 0.1487
Giardia lamblia Methyltransferase like 2 0.0018 0.0042 0.104
Brugia malayi MH1 domain containing protein 0.0016 0.0012 0.0014
Loa Loa (eye worm) hypothetical protein 0.0028 0.0245 0.0293
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0048 0.064 0.4384
Mycobacterium tuberculosis Probable lipase LipD 0.0028 0.0245 0.075
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0403 1
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.002 0.0089 0.2216
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0403 1
Toxoplasma gondii type I fatty acid synthase, putative 0.0063 0.0946 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0403 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0403 1
Leishmania major phosphatidylinositol 3-related kinase, putative 0.0036 0.0403 0.1174
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0059 0.0872 0.1041
Mycobacterium ulcerans polyketide synthase Pks9 0.0039 0.047 0.3217
Schistosoma mansoni Smad4 0.0029 0.0276 0.1124
Schistosoma mansoni sodium/chloride dependent transporter 0.0063 0.0956 0.3887
Schistosoma mansoni smad1 5 8 and 0.0029 0.0276 0.1124
Loa Loa (eye worm) serotonin transporter b 0.0063 0.0956 0.1141
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0029 0.0276 0.1124
Schistosoma mansoni hypothetical protein 0.0073 0.1157 0.4705
Mycobacterium tuberculosis Conserved protein 0.0028 0.0245 0.075
Trichomonas vaginalis conserved hypothetical protein 0.0018 0.0042 0.104
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0055 0.0794 0.0948
Loa Loa (eye worm) phosphatidylinositol 3 0.0036 0.0403 0.048
Schistosoma mansoni smad 0.0029 0.0276 0.1124
Echinococcus granulosus Smad4 0.0029 0.0276 0.0276
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0029 0.0276 0.0276
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0036 0.0403 1
Mycobacterium ulcerans thioesterase 0.0049 0.0674 0.4617
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0028 0.0245 0.075
Schistosoma mansoni hypothetical protein 0.0138 0.246 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0245 0.0293
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0036 0.0405 0.0405
Mycobacterium ulcerans esterase/lipase LipP 0.0028 0.0245 0.1681
Mycobacterium ulcerans polyketide synthase 0.0063 0.0946 0.648
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0063 0.0946 0.648
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0028 0.0245 0.075
Loa Loa (eye worm) hypothetical protein 0.0063 0.0956 0.1141
Toxoplasma gondii FATC domain-containing protein 0.002 0.0089 0.0644
Mycobacterium ulcerans lipase LipD 0.0028 0.0245 0.1681
Brugia malayi Smad1 0.0029 0.0276 0.033
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0063 0.0946 0.6337
Brugia malayi MH1 domain containing protein 0.0029 0.0276 0.033
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0036 0.0403 0.0403
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0036 0.0403 1
Brugia malayi Latrophilin receptor protein 2 0.0034 0.0366 0.0437
Loa Loa (eye worm) hypothetical protein 0.0073 0.1157 0.1381
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0028 0.0245 0.1681
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0403 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.0089 0.2216
Echinococcus granulosus serine:threonine protein kinase SMG1 0.002 0.0089 0.0089
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0403 1
Loa Loa (eye worm) acyl carrier protein 0.0027 0.023 0.0275
Mycobacterium leprae Probable lipase LipE 0.0028 0.0245 0.1342
Leishmania major hypothetical protein, conserved 0.0028 0.0245 0.0716
Schistosoma mansoni hypothetical protein 0.0138 0.246 1
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0057 0.0836 0.2555
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0403 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.002 0.0089 0.0106
Brugia malayi beta-lactamase family protein 0.0028 0.0245 0.0293
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.0513 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0135 0.3366
Loa Loa (eye worm) hypothetical protein 0.0028 0.0245 0.0293
Mycobacterium ulcerans Type I modular polyketide synthase 0.0059 0.0872 0.5974
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0063 0.0946 0.2892
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0036 0.0403 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0036 0.0405 0.0483
Brugia malayi Calcitonin receptor-like protein seb-1 0.0107 0.1839 0.2194
Mycobacterium ulcerans Type I modular polyketide synthase 0.0059 0.0872 0.5974
Brugia malayi latrophilin 2 splice variant baaae 0.0073 0.1157 0.1381
Echinococcus granulosus GPCR family 2 0.0034 0.0366 0.0366
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0024 0.0164 0.0503
Loa Loa (eye worm) hypothetical protein 0.006 0.0895 0.1067
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0403 1
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0036 0.0403 0.1174
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.0089 0.2216
Leishmania major hypothetical protein, conserved 0.0018 0.0042 0.0122
Loa Loa (eye worm) hypothetical protein 0.006 0.0895 0.1067
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0039 0.047 0.3217
Echinococcus granulosus smad 0.0029 0.0276 0.0276
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0403 1
Brugia malayi MH2 domain containing protein 0.0029 0.0276 0.033
Mycobacterium ulcerans polyketide synthase Pks13 0.0088 0.146 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.002 0.0089 0.0106
Mycobacterium tuberculosis Probable lipase LipE 0.0028 0.0245 0.075
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0036 0.0403 1
Trichomonas vaginalis D-aminoacylase, putative 0.0028 0.0245 0.6097
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0403 1
Mycobacterium tuberculosis Conserved protein 0.0018 0.0042 0.0128
Loa Loa (eye worm) hypothetical protein 0.0028 0.0245 0.0293
Trichomonas vaginalis D-aminoacylase, putative 0.0028 0.0245 0.6097
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0036 0.0403 0.1637
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.0089 0.2216
Mycobacterium leprae Polyketide synthase Pks13 0.0088 0.146 1
Mycobacterium ulcerans polyketide synthase MbtD 0.0018 0.0049 0.0337
Mycobacterium leprae Probable polyketide synthase Pks1 0.0063 0.0946 0.6337
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0036 0.0403 1
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0088 0.146 0.4463
Echinococcus multilocularis serine protein kinase ATM 0.002 0.0089 0.0089
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0036 0.0403 1
Entamoeba histolytica protein kinase rad3, putative 0.002 0.0089 0.2216
Echinococcus multilocularis Smad4 0.0029 0.0276 0.0276
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0048 0.0656 0.2004
Schistosoma mansoni hypothetical protein 0.0034 0.0366 0.1487
Leishmania major hypothetical protein, conserved 0.0186 0.343 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0036 0.0405 0.0405
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0034 0.0366 0.0366
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0036 0.0403 0.1637
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0059 0.0872 0.581
Mycobacterium ulcerans fatty acid synthase Fas 0.0019 0.0057 0.0392
Trypanosoma cruzi PAB1-binding protein , putative 0.0017 0.003 0.0092
Trypanosoma cruzi hypothetical protein, conserved 0.0028 0.0245 0.0746
Toxoplasma gondii type I fatty acid synthase, putative 0.0042 0.053 0.5455
Loa Loa (eye worm) hypothetical protein 0.0063 0.0956 0.1141
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0036 0.0403 0.048
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0036 0.0405 0.1646
Mycobacterium ulcerans beta-lactamase 0.0028 0.0245 0.1681
Loa Loa (eye worm) hypothetical protein 0.0063 0.0956 0.1141
Schistosoma mansoni hypothetical protein 0.0034 0.0366 0.1487
Plasmodium vivax hypothetical protein, conserved 0.0028 0.0245 1
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0022 0.0135 0.115
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0034 0.036 0.1099
Mycobacterium ulcerans Type I modular polyketide synthase 0.0059 0.0872 0.5974
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0018 0.0049 0.0151
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0059 0.0872 0.5974
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0036 0.0403 0.1174
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.002 0.0089 0.0271
Brugia malayi AMP-binding enzyme family protein 0.0018 0.0049 0.0059
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0178 0.3272 1
Brugia malayi MH2 domain containing protein 0.0433 0.8381 1
Entamoeba histolytica hypothetical protein 0.002 0.0089 0.2216

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) > 25000 nM Cytotoxicity against human MT4 cells after 3 days by EGFP based replication assay ChEMBL. 17223230
CC50 (ADMET) > 25000 nM Cytotoxicity against human MT4 cells after 3 days by EGFP based replication assay ChEMBL. 17223230
EC50 (functional) = 33.9 nM Antiviral activity against wild type HIV1 LAI infected in MT4 cells by EGFP based replication assay ChEMBL. 17223230
EC50 (functional) = 57.7 nM Antiviral activity against HIV1 LAI with RT K103N mutation in MT4 cells by EGFP based replication assay ChEMBL. 17223230
EC50 (functional) = 76.1 nM Antiviral activity against HIV1 LAI with RT F227C and V106A mutation in MT4 cells by EGFP based replication assay ChEMBL. 17223230
EC50 (functional) = 98.4 nM Antiviral activity against HIV1 LAI with RT F227C mutation in MT4 cells by EGFP based replication assay ChEMBL. 17223230
EC50 (functional) = 303.3 nM Antiviral activity against HIV1 LAI with RT Y188L mutation in MT4 cells by EGFP based replication assay ChEMBL. 17223230
EC50 (functional) = 585.1 nM Antiviral activity against HIV1 LAI with RT L100I mutation in MT4 cells by EGFP based replication assay ChEMBL. 17223230
EC50 (functional) = 1523 nM Antiviral activity against HIV1 LAI with RT Y181C mutation in MT4 cells by EGFP based replication assay ChEMBL. 17223230
EC50 (functional) = 3952 nM Antiviral activity against HIV1 LAI with RT K103N and Y181C mutation in MT4 cells by EGFP based replication assay ChEMBL. 17223230
EC50 (functional) = 6440 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) > 737 Selectivity index, ratio of CC50 for human MT4 cells to EC50 for HIV1 LAI 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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