Detailed information for compound 950401

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 248.711 | Formula: C12H13ClN4
  • H donors: 2 H acceptors: 0 LogP: 1.84 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=N)N/N=C/C1=C(Cl)c2c(CC1)cccc2
  • InChi: 1S/C12H13ClN4/c13-11-9(7-16-17-12(14)15)6-5-8-3-1-2-4-10(8)11/h1-4,7H,5-6H2,(H4,14,15,17)/b16-7+
  • InChiKey: OOCGRYVVXPBNID-FRKPEAEDSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mouse mammary tumor virus (strain GR) (MMTV) Envelope glycoprotein gp70 Starlite/ChEMBL References
Homo sapiens estrogen receptor 1 Starlite/ChEMBL References
Avian erythroblastosis virus (strain ES4) Gag polyprotein Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni hypothetical protein Get druggable targets OG5_139608 All targets in OG5_139608
Loa Loa (eye worm) nuclear hormone receptor-like 1 Get druggable targets OG5_156853 All targets in OG5_156853
Trypanosoma brucei RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma congolense RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Brugia malayi Nuclear hormone receptor-like 1 Get druggable targets OG5_156853 All targets in OG5_156853
Plasmodium yoelii integrase-related Get druggable targets OG5_139608 All targets in OG5_139608
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_156853 All targets in OG5_156853
Brugia malayi Nuclear hormone receptor-like 1 Get druggable targets OG5_156853 All targets in OG5_156853
Brugia malayi Nuclear hormone receptor-like 1 Get druggable targets OG5_156853 All targets in OG5_156853
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
Loa Loa (eye worm) hypothetical protein 0.0088 0.1923 0.2489
Loa Loa (eye worm) hypothetical protein 0.003 0.0382 0.0495
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.003 0.0382 0.0495
Brugia malayi Steroid receptor seven-up type 2 0.003 0.0382 0.0472
Trichomonas vaginalis set domain proteins, putative 0.0272 0.6882 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0684 0.0885
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.087 0.087
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0027 0.0303 0.3429
Loa Loa (eye worm) hypothetical protein 0.003 0.0382 0.0495
Echinococcus granulosus nuclear receptor 2DBD gamma 0.003 0.0382 0.0382
Brugia malayi Nuclear hormone receptor family member nhr-19 0.003 0.0382 0.0472
Echinococcus multilocularis methyl CpG binding domain protein 2 0.002 0.0098 0.0098
Loa Loa (eye worm) hypothetical protein 0.0049 0.0888 0.1149
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.0683 0.0852
Trichomonas vaginalis esterase, putative 0.0041 0.0683 0.0852
Mycobacterium tuberculosis Probable hydrolase 0.0041 0.0683 0.0903
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0041 0.0683 0.0903
Echinococcus granulosus beta LACTamase domain containing family member 0.0041 0.0683 0.0683
Schistosoma mansoni ap endonuclease 0.002 0.0105 0.0168
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0054 0.1019 0.1623
Loa Loa (eye worm) hypothetical protein 0.002 0.0118 0.0153
Brugia malayi beta-lactamase family protein 0.0041 0.0683 0.0842
Loa Loa (eye worm) hypothetical protein 0.0041 0.0683 0.0884
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 0.0105 0.0963
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0304 0.7727 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.087 0.1072
Brugia malayi AMP-binding enzyme family protein 0.0027 0.0303 0.0374
Trypanosoma brucei RNA helicase, putative 0.025 0.6281 1
Mycobacterium tuberculosis Probable esterase LipL 0.0041 0.0683 0.0903
Brugia malayi photoreceptor-specific nuclear receptor 0.003 0.0382 0.0472
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.002 0.0118 0.5
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0054 0.1019 0.1019
Brugia malayi ecdysteroid receptor 0.003 0.0382 0.0472
Echinococcus granulosus zinc finger protein 0.0023 0.0176 0.0176
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0069 0.1414 0.1414
Brugia malayi beta-lactamase 0.0041 0.0683 0.0842
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0041 0.0683 0.0903
Loa Loa (eye worm) beta-lactamase 0.0041 0.0683 0.0884
Brugia malayi Nuclear hormone receptor family member nhr-25 0.003 0.0382 0.0472
Schistosoma mansoni Tr4/Tr2 (homologue) 0.003 0.0382 0.0609
Brugia malayi Bromodomain containing protein 0.0044 0.0754 0.0929
Loa Loa (eye worm) hypothetical protein 0.002 0.0118 0.0153
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.087 0.1385
Mycobacterium ulcerans hypothetical protein 0.0027 0.0303 0.3429
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.0683 0.1087
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0027 0.0303 0.3429
Brugia malayi Nuclear hormone receptor family member nhr-1 0.003 0.0382 0.0472
Echinococcus granulosus ecdysone induced protein 78C 0.003 0.0382 0.0382
Loa Loa (eye worm) PHD-finger family protein 0.0024 0.0208 0.027
Mycobacterium tuberculosis Probable lipase LipE 0.0041 0.0683 0.0903
Mycobacterium tuberculosis Conserved protein 0.0041 0.0683 0.0903
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.003 0.0382 0.0495
Echinococcus multilocularis ecdysone induced protein 78C 0.003 0.0382 0.0382
Plasmodium vivax acyl-CoA synthetase, putative 0.002 0.0118 0.0226
Schistosoma mansoni RAR-like nuclear receptor 0.003 0.0382 0.0609
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.0683 1
Schistosoma mansoni thyroid hormone receptor 0.003 0.0382 0.0609
Loa Loa (eye worm) hypothetical protein 0.0041 0.0683 0.0884
Trichomonas vaginalis penicillin-binding protein, putative 0.0041 0.0683 0.0852
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.0105 0.0136
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.0303 0.3429
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.003 0.0382 0.0472
Echinococcus granulosus retinoic acid receptor rxr beta a 0.003 0.0382 0.0382
Mycobacterium tuberculosis Probable lipase LipD 0.0041 0.0683 0.0903
Brugia malayi Nuclear hormone receptor family member nhr-14 0.003 0.0382 0.0472
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.087 0.087
Brugia malayi Nuclear hormone receptor family member nhr-31 0.003 0.0382 0.0472
Mycobacterium tuberculosis Conserved protein 0.0041 0.0683 0.0903
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.003 0.0382 0.0495
Schistosoma mansoni intermediate filament proteins 0.0089 0.1967 0.3131
Loa Loa (eye worm) hypothetical protein 0.0027 0.0303 0.0393
Onchocerca volvulus Bile acid receptor homolog 0.003 0.0382 0.012
Brugia malayi intermediate filament protein 0.0089 0.1967 0.2425
Loa Loa (eye worm) hypothetical protein 0.002 0.0118 0.0153
Onchocerca volvulus 0.0041 0.0683 0.0577
Loa Loa (eye worm) hypothetical protein 0.0041 0.0683 0.0884
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.087 0.1125
Onchocerca volvulus 0.0272 0.6882 1
Loa Loa (eye worm) hypothetical protein 0.0089 0.1967 0.2545
Entamoeba histolytica acyl-CoA synthetase, putative 0.0027 0.0303 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.0756 0.0978
Brugia malayi Nuclear hormone receptor-like 1 0.0318 0.811 1
Schistosoma mansoni zinc finger protein 0.0023 0.0176 0.028
Onchocerca volvulus Protein ultraspiracle homolog 0.003 0.0382 0.012
Loa Loa (eye worm) hypothetical protein 0.003 0.0382 0.0495
Loa Loa (eye worm) hypothetical protein 0.0041 0.0684 0.0885
Brugia malayi cytoplasmic intermediate filament protein 0.0048 0.0855 0.1054
Entamoeba histolytica acyl-CoA synthetase, putative 0.0027 0.0303 1
Plasmodium falciparum acyl-CoA synthetase 0.002 0.0118 1
Mycobacterium leprae Probable lipase LipE 0.0041 0.0683 1
Mycobacterium ulcerans esterase/lipase LipP 0.0041 0.0683 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0034 0.0493 0.6712
Echinococcus multilocularis musashi 0.0089 0.1967 0.1967
Loa Loa (eye worm) steroid hormone receptor 0.003 0.0382 0.0495
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.003 0.0382 0.0495
Brugia malayi Pre-SET motif family protein 0.0239 0.5995 0.7392
Leishmania major 4-coumarate:coa ligase-like protein 0.0027 0.0303 0.4062
Loa Loa (eye worm) hypothetical protein 0.0027 0.0303 0.0393
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.0683 0.0852
Loa Loa (eye worm) hypothetical protein 0.0043 0.0728 0.0941
Loa Loa (eye worm) hypothetical protein 0.0057 0.1098 0.1421
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0265 0.6671 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0041 0.0683 0.0884
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.003 0.0382 0.0495
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.003 0.0382 0.0382
Brugia malayi Intermediate filament tail domain containing protein 0.0089 0.1967 0.2425
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.0105 0.5
Echinococcus granulosus lamin dm0 0.0089 0.1967 0.1967
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0.0105 0.5
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0026 0.0267 0.0267
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.087 0.087
Brugia malayi Nuclear hormone receptor family member nhr-19 0.003 0.0382 0.0472
Loa Loa (eye worm) hypothetical protein 0.0027 0.0303 0.0393
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.087 0.1385
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0034 0.0493 0.0785
Entamoeba histolytica acyl-coA synthetase, putative 0.0027 0.0303 1
Schistosoma mansoni methyl-cpg binding protein mbd 0.002 0.0098 0.0156
Schistosoma mansoni hypothetical protein 0.0018 0.0044 0.007
Toxoplasma gondii ABC1 family protein 0.0041 0.0683 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.003 0.0382 0.0472
Schistosoma mansoni thyroid hormone receptor 0.003 0.0382 0.0609
Onchocerca volvulus 0.0034 0.0493 0.0288
Leishmania major 4-coumarate:coa ligase-like protein 0.0027 0.0303 0.4062
Brugia malayi Nuclear hormone receptor family member nhr-3 0.003 0.0382 0.0472
Loa Loa (eye worm) hypothetical protein 0.002 0.0118 0.0153
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.003 0.0382 0.0382
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.003 0.0382 0.0472
Mycobacterium ulcerans hypothetical protein 0.0041 0.0683 1
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0043 0.0728 0.0728
Mycobacterium leprae conserved hypothetical protein 0.0041 0.0683 1
Brugia malayi AMP-binding enzyme family protein 0.0027 0.0303 0.0374
Loa Loa (eye worm) hypothetical protein 0.0041 0.0683 0.0884
Echinococcus multilocularis zinc finger protein 0.0023 0.0176 0.0176
Mycobacterium ulcerans beta-lactamase 0.0041 0.0683 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.003 0.0382 0.0382
Echinococcus multilocularis lamin 0.0089 0.1967 0.1967
Loa Loa (eye worm) hypothetical protein 0.003 0.0382 0.0495
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.002 0.0118 0.0045
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0041 0.0683 0.0903
Brugia malayi Pre-SET motif family protein 0.0034 0.0493 0.0608
Schistosoma mansoni retinoid-x-receptor (RXR) 0.003 0.0382 0.0609
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0069 0.1414 0.1414
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0493 0.0785
Loa Loa (eye worm) hypothetical protein 0.003 0.0382 0.0495
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.003 0.0382 0.0382
Echinococcus granulosus methyl CpG binding domain protein 2 0.002 0.0098 0.0098
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.0683 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.087 0.1385
Loa Loa (eye worm) hypothetical protein 0.002 0.0118 0.0153
Plasmodium vivax hypothetical protein, conserved 0.0041 0.0683 1
Brugia malayi steroid hormone receptor 0.003 0.0382 0.0472
Echinococcus multilocularis tumor protein p63 0.0389 1 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.0303 0.3429
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0034 0.0493 0.0493
Brugia malayi nuclear receptor NHR-88 0.003 0.0382 0.0472
Schistosoma mansoni ap endonuclease 0.002 0.0105 0.0168
Loa Loa (eye worm) bromodomain containing protein 0.002 0.0117 0.0151
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.0105 0.013
Schistosoma mansoni cellular tumor antigen P53 0.0057 0.1098 0.1748
Echinococcus granulosus intermediate filament protein 0.0089 0.1967 0.1967
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.0105 0.0105
Echinococcus granulosus histone lysine methyltransferase setb 0.0054 0.1019 0.1019
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.003 0.0382 0.0382
Brugia malayi Bromodomain containing protein 0.0086 0.1886 0.2326
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.003 0.0382 0.0495
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.003 0.0382 0.012
Leishmania major hypothetical protein, conserved 0.0041 0.0683 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.002 0.0105 0.0026
Plasmodium vivax SET domain protein, putative 0.0034 0.0493 0.6712
Echinococcus multilocularis lamin dm0 0.0089 0.1967 0.1967
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0027 0.0303 0.0326
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0027 0.0303 0.3429
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 0.0105 0.0963
Loa Loa (eye worm) hypothetical protein 0.0041 0.0683 0.0884
Schistosoma mansoni zinc finger protein 0.0018 0.0044 0.007
Brugia malayi beta-lactamase family protein 0.0041 0.0683 0.0842
Mycobacterium tuberculosis Conserved protein 0.0041 0.0683 0.0903
Schistosoma mansoni coup transcription factor 0.003 0.0382 0.0609
Schistosoma mansoni steroid hormone receptor ad4bp 0.003 0.0382 0.0609
Echinococcus multilocularis FTZ F1 alpha 0.003 0.0382 0.0382
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.003 0.0382 0.0382
Loa Loa (eye worm) hypothetical protein 0.003 0.0382 0.0495
Loa Loa (eye worm) hypothetical protein 0.0081 0.1754 0.227
Schistosoma mansoni lamin 0.0089 0.1967 0.3131
Leishmania major 4-coumarate:coa ligase-like protein 0.0027 0.0303 0.4062
Schistosoma mansoni methyl-cpg binding protein mbd 0.002 0.0098 0.0156
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.003 0.0382 0.0382
Onchocerca volvulus 0.0089 0.1967 0.2528
Schistosoma mansoni hypothetical protein 0.025 0.6281 1
Loa Loa (eye worm) intermediate filament protein 0.0089 0.1967 0.2545
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.0303 0.3429
Echinococcus multilocularis beta LACTamase domain containing family member 0.0041 0.0683 0.0683
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.002 0.0105 0.0963
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.003 0.0382 0.0609
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0041 0.0683 0.0842
Schistosoma mansoni nuclear hormone receptor 0.003 0.0382 0.0609
Brugia malayi Nuclear hormone receptor family member nhr-41 0.003 0.0382 0.0472
Schistosoma mansoni lamin 0.0089 0.1967 0.3131
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.087 0.087
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0027 0.0303 0.0326
Echinococcus granulosus fetal alzheimer antigen falz 0.0026 0.0267 0.0267
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0048 0.0855 0.1106
Brugia malayi PHD-finger family protein 0.0029 0.034 0.042
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.003 0.0382 0.0382
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.0105 0.0105
Loa Loa (eye worm) hypothetical protein 0.0302 0.7681 0.9941
Loa Loa (eye worm) hypothetical protein 0.0041 0.0683 0.0884
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0041 0.0681 0.0681
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 0.0105 0.0099
Loa Loa (eye worm) hypothetical protein 0.0054 0.1019 0.1319
Onchocerca volvulus 0.003 0.0382 0.012
Loa Loa (eye worm) hypothetical protein 0.003 0.0382 0.0495
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.003 0.0382 0.0609
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0089 0.1967 0.2545
Loa Loa (eye worm) hypothetical protein 0.003 0.0382 0.0495
Echinococcus granulosus nuclear receptor 2DBD gamma 0.003 0.0382 0.0382
Loa Loa (eye worm) hypothetical protein 0.0047 0.0829 0.1073
Onchocerca volvulus 0.0041 0.0683 0.0577
Trypanosoma brucei hypothetical protein, conserved 0.0041 0.0683 0.1025
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.003 0.0382 0.0609
Brugia malayi nuclear hormone receptor 0.003 0.0382 0.0472
Brugia malayi Nuclear hormone receptor-like 1 0.0304 0.7727 0.9528
Trichomonas vaginalis penicillin-binding protein, putative 0.0041 0.0683 0.0852
Mycobacterium ulcerans fatty-acid-CoA ligase 0.002 0.0118 0.0226
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.003 0.0382 0.0609
Echinococcus granulosus FTZ F1 alpha 0.003 0.0382 0.0382
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0041 0.0681 0.0681
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.003 0.0382 0.0382
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.0105 0.5
Brugia malayi AMP-binding enzyme family protein 0.0027 0.0303 0.0374
Schistosoma mansoni hypothetical protein 0.0024 0.0208 0.0332
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.0683 0.1087
Brugia malayi Nuclear hormone receptor family member nhr-25 0.003 0.0382 0.0472
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0027 0.0303 0.3429
Schistosoma mansoni bromodomain containing protein 0.0073 0.1525 0.2428
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0054 0.1019 0.1623
Schistosoma mansoni retinoic acid receptor RXR 0.003 0.0382 0.0609
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0239 0.5995 0.7758
Brugia malayi Nuclear hormone receptor-like 1 0.0304 0.7727 0.9528
Echinococcus granulosus lamin 0.0089 0.1967 0.1967
Onchocerca volvulus 0.0057 0.1098 0.1208
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0026 0.0267 0.0426
Onchocerca volvulus 0.0041 0.0683 0.0577
Mycobacterium ulcerans lipase LipD 0.0041 0.0683 1
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.0683 0.0852
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0041 0.0683 1
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0043 0.0728 0.0728
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.003 0.0382 0.0382
Brugia malayi Nuclear hormone receptor family member nhr-40 0.003 0.0382 0.0472
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.003 0.0382 0.0382
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0033 0.0459 0.0459
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.003 0.0382 0.0495
Onchocerca volvulus 0.0089 0.1967 0.2528

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Covalent binding affinity to estrogen receptor alpha assessed as change in molecular weight after 30 mins by electrospray ionization mass spectrometry ChEMBL. 18976929
Activity (functional) = 50 % Antagonist activity at estrogen receptor alpha expressed in human HEC1 cells assessed as inhibition of estradiol-induced transcriptional activity at 20 uM after 24 hrs by beta-galactosidase reporter gene assay ChEMBL. 18976929
IC50 (functional) = 1.4 uM Antagonist activity at estrogen receptor alpha expressed in human HEC1 cells assessed as inhibition of 1 nM estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay ChEMBL. 18976929
IC50 (binding) = 3.6 uM Inhibition of estradiol-induced coactivator peptide SRC1 binding to estrogen receptor alpha expressed in human HEC1 cells after 24 hrs by luciferase based mammalian two-hybrid assay ChEMBL. 18976929
IC50 (binding) = 5.5 uM Binding affinity to ERalpha assessed as inhibition of steroid receptor coactivator interaction in african green monkey COS7 cells by mammalian 2 hybrid assay ChEMBL. 18785725
IC50 (binding) = 11 uM Inhibition of estradiol-induced coactivator peptide SRC binding to recombinant estrogen receptor by fluorescence polarization assay ChEMBL. 18976929
IC50 (binding) = 25000 uM Displacement of [3H]estradiol from human estrogen receptor alpha/estrogen receptor beta ChEMBL. 18976929
RBA (binding) = 0.004 % Displacement of [3H]estradiol from human estrogen receptor alpha/estrogen receptor beta relative to estradiol ChEMBL. 18976929

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.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

2 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.