Detailed information for compound 1018757

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 409.481 | Formula: C20H15N3O3S2
  • H donors: 2 H acceptors: 3 LogP: 4.68 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1O)/C=C\1/S/C(=N/c2scc(n2)c2ccccc2)/NC1=O
  • InChi: 1S/C20H15N3O3S2/c1-26-16-9-12(7-8-15(16)24)10-17-18(25)22-20(28-17)23-19-21-14(11-27-19)13-5-3-2-4-6-13/h2-11,24H,1H3,(H,21,22,23,25)/b17-10+
  • InChiKey: CCOLFOIXXZQFDW-LICLKQGHSA-N  

Network

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Synonyms

No synonyms found for this compound

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
Entamoeba histolytica hypothetical protein 0.0039 0.0326 0.043
Loa Loa (eye worm) hypothetical protein 0.0019 0.0098 0.0129
Schistosoma mansoni transcription factor LCR-F1 0.0039 0.0326 0.043
Trypanosoma cruzi UMP-CMP kinase, mitochondrial, putative 0.0262 0.2905 0.3827
Brugia malayi Helix-loop-helix DNA-binding domain containing protein 0.0117 0.1225 0.1613
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0026 0.0173 0.0228
Loa Loa (eye worm) hypothetical protein 0.0277 0.3076 0.4053
Loa Loa (eye worm) hypothetical protein 0.0022 0.0129 0.0171
Echinococcus multilocularis tar DNA binding protein 0.0068 0.0668 0.0668
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0022 0.0129 0.0171
Loa Loa (eye worm) hypothetical protein 0.0116 0.1218 0.1605
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0012 0.001 0.0014
Echinococcus granulosus survival motor neuron protein 1 0.0256 0.2829 0.3727
Brugia malayi thymidylate kinase 0.0668 0.7591 1
Brugia malayi TAR-binding protein 0.0068 0.0668 0.088
Schistosoma mansoni hypothetical protein 0.0052 0.0479 0.0631
Entamoeba histolytica acyl-CoA synthetase, putative 0.0026 0.0173 0.0228
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0071 0.0701 0.0924
Schistosoma mansoni hypothetical protein 0.0039 0.0326 0.043
Loa Loa (eye worm) hypothetical protein 0.0019 0.0098 0.0129
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0022 0.0129 0.0171
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0031 0.0236 0.0311
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0022 0.0129 0.0171
Plasmodium falciparum acyl-CoA synthetase 0.0019 0.0098 0.0129
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0019 0.0098 0.0129
Loa Loa (eye worm) helix-loop-helix DNA-binding domain-containing protein 0.0116 0.1218 0.1605
Trichomonas vaginalis thymidylate kinase, putative 0.0668 0.7591 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.001 0.0014
Brugia malayi photoreceptor-specific nuclear receptor 0.0277 0.3076 0.4053
Echinococcus granulosus thymidylate kinase 0.0668 0.7591 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0022 0.0129 0.0171
Trichomonas vaginalis replication factor C large subunit, putative 0.0011 0.00000034704 0.00000045719
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0022 0.0129 0.0171
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0012 0.001 0.0014
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0173 0.0228
Trypanosoma brucei thymidylate kinase, putative 0.0668 0.7591 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0026 0.0173 0.0228
Treponema pallidum thymidylate kinase (tmk) 0.0668 0.7591 1
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0071 0.0701 0.0701
Loa Loa (eye worm) steroid hormone receptor 0.0022 0.0129 0.0171
Loa Loa (eye worm) TAR-binding protein 0.0068 0.0668 0.088
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0022 0.0129 0.0171
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0022 0.0129 0.0171
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0022 0.0129 0.0171
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.025 0.0329
Trypanosoma cruzi thymidylate kinase, putative 0.0668 0.7591 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 0.0326 0.043
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0022 0.0129 0.0171
Loa Loa (eye worm) hypothetical protein 0.0022 0.0129 0.0171
Loa Loa (eye worm) hypothetical protein 0.0026 0.0173 0.0228
Echinococcus granulosus ecdysone induced protein 78C 0.0022 0.0129 0.0171
Echinococcus multilocularis survival motor neuron protein 1 0.0256 0.2829 0.2829
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0022 0.0129 0.0129
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.001 0.0014
Entamoeba histolytica Thymidylate kinase, putative 0.0668 0.7591 1
Brugia malayi ecdysteroid receptor 0.0022 0.0129 0.0171
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0022 0.0129 0.0171
Entamoeba histolytica Activator 1 140 kDa subunit, putative 0.0011 0.00000034704 0.00000045719
Leishmania major hypothetical protein, conserved 0.0262 0.2905 0.3682
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 0.0326 0.0326
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0071 0.0701 0.0924
Giardia lamblia CDC8 0.0668 0.7591 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0098 0.0129
Trypanosoma cruzi thymidylate kinase, putative 0.0668 0.7591 1
Schistosoma mansoni retinoic acid receptor RXR 0.0022 0.0129 0.0171
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.001 0.0014
Entamoeba histolytica hypothetical protein 0.0039 0.0326 0.043
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0022 0.0129 0.0171
Brugia malayi Steroid receptor seven-up type 2 0.0022 0.0129 0.0171
Trichomonas vaginalis set domain proteins, putative 0.0256 0.2834 0.3734
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0225 0.2475 0.3261
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0173 0.0228
Echinococcus granulosus transcription factor eb 0.0117 0.1225 0.1613
Toxoplasma gondii ATPase, AAA family protein 0.0011 0.00000034704 0.00000045719
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0173 0.0228
Brugia malayi Nuclear hormone receptor-like 1 0.0022 0.0129 0.0171
Entamoeba histolytica acyl-coA synthetase, putative 0.0026 0.0173 0.0228
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0022 0.0129 0.0171
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0022 0.0129 0.0171
Echinococcus multilocularis thymidylate kinase 0.0668 0.7591 0.7591
Echinococcus multilocularis ecdysone induced protein 78C 0.0022 0.0129 0.0129
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0668 0.088
Loa Loa (eye worm) hypothetical protein 0.0032 0.025 0.0329
Echinococcus multilocularis thyroid hormone receptor alpha 0.0022 0.0129 0.0129
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0071 0.0701 0.0924
Entamoeba histolytica acyl-CoA synthetase, putative 0.0026 0.0173 0.0228
Wolbachia endosymbiont of Brugia malayi thymidylate kinase 0.0668 0.7591 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0022 0.0129 0.0171
Echinococcus granulosus tar DNA binding protein 0.0068 0.0668 0.088
Mycobacterium leprae probable thymidylate kinase Tmk (dTMP KINASE) (THYMIDYLIC ACID KINASE) (TMPK) 0.0668 0.7591 1
Mycobacterium ulcerans thymidylate kinase 0.0668 0.7591 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0022 0.0129 0.0171
Schistosoma mansoni survival motor neuron protein 0.0052 0.0479 0.0631
Loa Loa (eye worm) hypothetical protein 0.0022 0.0129 0.0171
Echinococcus multilocularis geminin 0.0183 0.1992 0.1992
Brugia malayi Pre-SET motif family protein 0.0225 0.2475 0.3261
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0052 0.0479 0.0631
Brugia malayi Pre-SET motif family protein 0.0032 0.025 0.0329
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0032 0.025 0.025
Toxoplasma gondii thymidylate kinase 0.0668 0.7591 1
Echinococcus granulosus replication factor c subunit 1 0.0011 0.00000034704 0.00000045719
Brugia malayi RNA recognition motif domain containing protein 0.0068 0.0668 0.088
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0022 0.0129 0.0171
Onchocerca volvulus 0.0026 0.0173 0.0228
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0022 0.0129 0.0171
Brugia malayi steroid hormone receptor 0.0022 0.0129 0.0171
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0026 0.0173 0.0228
Loa Loa (eye worm) hypothetical protein 0.0019 0.0098 0.0129
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0022 0.0129 0.0171
Schistosoma mansoni steroid hormone receptor ad4bp 0.0022 0.0129 0.0171
Schistosoma mansoni thymidylate kinase 0.0668 0.7591 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.001 0.0014
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0019 0.0098 0.0129
Brugia malayi hypothetical protein 0.0012 0.001 0.0014
Echinococcus granulosus FTZ F1 alpha 0.0022 0.0129 0.0171
Entamoeba histolytica hypothetical protein 0.0039 0.0326 0.043
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0026 0.0173 0.0228
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0032 0.025 0.0329
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.025 0.0329
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0668 0.088
Leishmania major thymidylate kinase-like protein 0.0668 0.7591 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0032 0.025 0.025
Brugia malayi nuclear receptor NHR-88 0.0022 0.0129 0.0171
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0022 0.0129 0.0171
Trypanosoma cruzi UMP-CMP kinase, mitochondrial, putative 0.0262 0.2905 0.3827
Onchocerca volvulus 0.0032 0.025 0.0329
Loa Loa (eye worm) hypothetical protein 0.0022 0.0129 0.0171
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0071 0.0701 0.0924
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0071 0.0701 0.0924
Trypanosoma brucei thymidylate kinase, putative 0.0668 0.7591 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.001 0.0014
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0022 0.0129 0.0171
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0022 0.0129 0.0129
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0668 0.088
Onchocerca volvulus Putative thymidylate kinase 0.0668 0.7591 1
Loa Loa (eye worm) hypothetical protein 0.0256 0.2829 0.3727
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0012 0.001 0.0014
Echinococcus granulosus transcription factor Dp 1 0.0041 0.0354 0.0466
Echinococcus granulosus geminin 0.0183 0.1992 0.2625
Echinococcus multilocularis replication factor c subunit 1 0.0011 0.00000034704 0.00000034704
Loa Loa (eye worm) hypothetical protein 0.0026 0.0173 0.0228
Schistosoma mansoni chromosome transmission fidelity factor 0.0011 0.00000034704 0.00000045719
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0022 0.0129 0.0171
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0071 0.0701 0.0924
Plasmodium vivax acyl-CoA synthetase, putative 0.0019 0.0098 0.0129
Mycobacterium ulcerans hypothetical protein 0.0026 0.0173 0.0228
Loa Loa (eye worm) hypothetical protein 0.0022 0.0129 0.0171
Echinococcus multilocularis FTZ F1 alpha 0.0022 0.0129 0.0129
Plasmodium vivax SET domain protein, putative 0.0032 0.025 0.0329
Brugia malayi hypothetical protein 0.0012 0.001 0.0014
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0071 0.0701 0.0924
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0022 0.0129 0.0171
Entamoeba histolytica hypothetical protein 0.0039 0.0326 0.043
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0022 0.0129 0.0171
Brugia malayi hypothetical protein 0.0256 0.2829 0.3727
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0022 0.0129 0.0129
Schistosoma mansoni RAR-like nuclear receptor 0.0022 0.0129 0.0171
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0012 0.001 0.001
Onchocerca volvulus 0.0022 0.0129 0.0171
Schistosoma mansoni thyroid hormone receptor 0.0022 0.0129 0.0171
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.025 0.0329
Brugia malayi AMP-binding enzyme family protein 0.0026 0.0173 0.0228
Loa Loa (eye worm) thymidylate kinase 0.0668 0.7591 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.001 0.0014
Brugia malayi AMP-binding enzyme family protein 0.0026 0.0173 0.0228
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0032 0.025 0.0329
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0026 0.0173 0.0228
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0026 0.0173 0.0116
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0022 0.0129 0.0129
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0022 0.0129 0.0129
Schistosoma mansoni thymidylate kinase 0.0668 0.7591 1
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0071 0.0701 0.0924
Loa Loa (eye worm) hypothetical protein 0.0022 0.0129 0.0171
Schistosoma mansoni hypothetical protein 0.0668 0.7591 1
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.0011 0.00000034704 0.00000045719
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0022 0.0129 0.0171
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0026 0.0173 0.0116
Onchocerca volvulus 0.0052 0.0479 0.0631
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0022 0.0129 0.0171
Echinococcus granulosus histone lysine methyltransferase setb 0.0032 0.025 0.0329
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0022 0.0129 0.0129
Loa Loa (eye worm) hypothetical protein 0.0012 0.001 0.0014
Chlamydia trachomatis thymidylate kinase 0.0668 0.7591 1
Echinococcus multilocularis transcription factor Dp 1 0.0041 0.0354 0.0354
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0068 0.0668 0.088
Schistosoma mansoni hypothetical protein 0.0183 0.1992 0.2625
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0022 0.0129 0.0171
Plasmodium falciparum thymidylate kinase 0.0668 0.7591 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0022 0.0129 0.0171
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0022 0.0129 0.0171
Schistosoma mansoni hypothetical protein 0.0183 0.1992 0.2625
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0022 0.0129 0.0171
Loa Loa (eye worm) hypothetical protein 0.0026 0.0173 0.0228
Schistosoma mansoni nuclear hormone receptor 0.0022 0.0129 0.0171
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0022 0.0129 0.0171
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0022 0.0129 0.0171
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0022 0.0129 0.0171
Loa Loa (eye worm) hypothetical protein 0.0022 0.0129 0.0171
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0022 0.0129 0.0171
Echinococcus multilocularis transcription factor eb 0.0117 0.1225 0.1225
Plasmodium vivax thymidylate kinase, putative 0.0668 0.7591 1
Brugia malayi hypothetical protein 0.0039 0.0326 0.043
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.001 0.0014
Brugia malayi nuclear receptor RXR 0.0012 0.001 0.0014
Schistosoma mansoni coup transcription factor 0.0022 0.0129 0.0171
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0668 0.088
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.0011 0.00000034704 0.00000045719
Onchocerca volvulus Bile acid receptor homolog 0.0022 0.0129 0.0171
Brugia malayi AMP-binding enzyme family protein 0.0026 0.0173 0.0228
Schistosoma mansoni thyroid hormone receptor 0.0022 0.0129 0.0171
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0071 0.0701 0.0712
Loa Loa (eye worm) RNA binding protein 0.0068 0.0668 0.088
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0026 0.0173 0.0228
Trichomonas vaginalis thymidylate kinase, putative 0.0668 0.7591 1
Brugia malayi RNA binding protein 0.0068 0.0668 0.088
Brugia malayi nuclear hormone receptor 0.0022 0.0129 0.0171
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0019 0.0098 0.0016
Onchocerca volvulus 0.0256 0.2834 0.3734
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0668 0.088
Loa Loa (eye worm) hypothetical protein 0.0019 0.0098 0.0129
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0022 0.0129 0.0171
Mycobacterium tuberculosis Thymidylate kinase Tmk (dTMP kinase) (thymidylic acid kinase) (TMPK) 0.0668 0.7591 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0022 0.0129 0.0171

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 103.2 uM Inhibition of human recombinant GST-fused SHP2 using p-nitrophenyl phosphate as substrate ChEMBL. 18702480

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

1 literature reference was collected for this gene.

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