Detailed information for compound 1754492

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 347.412 | Formula: C15H13N3O3S2
  • H donors: 2 H acceptors: 5 LogP: 1.54 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CCc1sc(nc1c1ccccn1)/C=C\1/SCC(=O)N1
  • InChi: 1S/C15H13N3O3S2/c19-11-8-22-12(17-11)7-13-18-15(9-3-1-2-6-16-9)10(23-13)4-5-14(20)21/h1-3,6-7H,4-5,8H2,(H,17,19)(H,20,21)/b12-7+
  • InChiKey: FXCKSJPZDBQRLO-KPKJPENVSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ADAM metallopeptidase with thrombospondin type 1 motif, 5 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K08624 ADAM metallopeptidase with thrombospondin type 1 motif, 9, putative Get druggable targets OG5_126771 All targets in OG5_126771
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126771 All targets in OG5_126771
Brugia malayi ADAM-TS Spacer 1 family protein Get druggable targets OG5_126771 All targets in OG5_126771
Echinococcus multilocularis a disintegrin and metalloproteinase with Get druggable targets OG5_126771 All targets in OG5_126771
Schistosoma mansoni ADAMTS5 peptidase (M12 family) Get druggable targets OG5_126771 All targets in OG5_126771
Echinococcus granulosus a disintegrin and metalloproteinase with Get druggable targets OG5_126771 All targets in OG5_126771
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
Echinococcus multilocularis inhibitor of apoptosis protein 0.0496 1 1
Entamoeba histolytica hypothetical protein 0.0038 0.0442 0.5
Brugia malayi MH2 domain containing protein 0.0127 0.2289 0.2052
Echinococcus granulosus inhibitor of apoptosis protein 0.0496 1 1
Schistosoma mansoni hypothetical protein 0.0038 0.0442 0.0147
Brugia malayi ADAM-TS Spacer 1 family protein 0.0109 0.1927 0.1678
Schistosoma mansoni ADAMTS5 peptidase (M12 family) 0.0046 0.0598 0.0308
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.0442 0.0147
Loa Loa (eye worm) hypothetical protein 0.0031 0.0299 0.0299
Loa Loa (eye worm) hypothetical protein 0.0109 0.1927 0.1927
Schistosoma mansoni hypothetical protein 0.0496 1 1
Loa Loa (eye worm) hypothetical protein 0.0496 1 1
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.0442 0.0147
Entamoeba histolytica hypothetical protein 0.0038 0.0442 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.0442 0.0147
Echinococcus multilocularis a disintegrin and metalloproteinase with 0.0046 0.0598 0.0308
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0496 1 1
Onchocerca volvulus 0.0496 1 1
Loa Loa (eye worm) hypothetical protein 0.0496 1 1
Echinococcus granulosus baculoviral IAP repeat containing protein 0.0496 1 1
Brugia malayi ADAMTS-like protease 0.0034 0.0345 0.0047
Entamoeba histolytica hypothetical protein 0.0038 0.0442 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0127 0.2289 0.2289
Entamoeba histolytica hypothetical protein 0.0038 0.0442 0.5
Schistosoma mansoni inhibitor of apoptosis protein 0.0496 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.0127 0.2289 0.2289
Echinococcus granulosus a disintegrin and metalloproteinase with 0.0046 0.0598 0.0308
Brugia malayi angiogenesis inhibito 0.0034 0.0345 0.0047
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.0496 1 1
Onchocerca volvulus Deterin homolog 0.0496 1 1
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.0496 1 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0365 0.0365
Brugia malayi hypothetical protein 0.0038 0.0442 0.0147

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 2.7 ml/min.kg Intrinsic clearance in human plasma ChEMBL. 23453070
IC50 (binding) = 0.23 uM Inhibition of human His-tagged ADAMTS-5 using QF-peptide as substrate by FRET method ChEMBL. 23453070
IC50 (binding) = 0.23 uM Inhibition of human recombinant ADAMTS-5 using interglobular domain peptide of aggrecan after 60 mins by FRET assay ChEMBL. 24316668
IC50 (binding) = 20 uM Inhibition of ADAMTS-13 (unknown origin) ChEMBL. 23453070
IC50 (binding) = 22 uM Ex vivo inhibition of ADAMTS-5-mediated aggrecan degradation in IL-1-stimulated bovine cartilage explant ChEMBL. 23453070
IC50 (binding) = 23 uM Inhibition of ADAMTS-4 (unknown origin) by FRET method ChEMBL. 23453070
IC50 (binding) = 23 uM Inhibition of human recombinant ADAMTS-4 using interglobular domain peptide of aggrecan after 60 mins by FRET assay ChEMBL. 24316668
IC50 (binding) = 24 uM Inhibition of MMP14 (unknown origin) by FRET method ChEMBL. 23453070
IC50 (binding) = 24 uM Inhibition of human recombinant MMP-14 using fluorescence peptide matrix as substrate after 45 mins by fluorescence plate reader analysis ChEMBL. 24316668
IC50 (binding) > 30 uM Inhibition of TACE (unknown origin) ChEMBL. 23453070
IC50 (binding) > 30 uM Inhibition of MMP3 (unknown origin) by FRET method ChEMBL. 23453070
IC50 (binding) > 30 uM Inhibition of MMP2 (unknown origin) by FRET method ChEMBL. 23453070
IC50 (binding) > 30 uM Inhibition of TACE (unknown origin) ChEMBL. 24316668
IC50 (binding) > 30 uM Inhibition of human recombinant MMP-3 using Mca-ArgProLysProValGlu-Nval-TrpArgLys(Dnp)-NH2 as substrate after 45 mins by fluorescence plate reader analysis ChEMBL. 24316668
IC50 (binding) > 30 uM Inhibition of human recombinant MMP-2 using Mca-ProLeuGlyLeuDpaAlaArg-NH2 as substrate after 45 mins by fluorescence plate reader analysis ChEMBL. 24316668
Inhibition (binding) = 66 % Ex vivo inhibition of ADAMTS-5-mediated aggrecan degradation in IL-1-stimulated bovine cartilage explant at 30 uM ChEMBL. 23453070

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.

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