Detailed information for compound 1639586

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 433.932 | Formula: C19H16ClN3O3S2
  • H donors: 1 H acceptors: 3 LogP: 4.97 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc2c1c(nn2Cc1ccccc1)NS(=O)(=O)c1ccc(s1)Cl
  • InChi: 1S/C19H16ClN3O3S2/c1-26-15-9-5-8-14-18(15)19(21-23(14)12-13-6-3-2-4-7-13)22-28(24,25)17-11-10-16(20)27-17/h2-11H,12H2,1H3,(H,21,22)
  • InChiKey: YVAZVUOWPQLLBX-UHFFFAOYSA-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 chemokine (C-C motif) receptor 4 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis growth hormone secretagogue receptor type 1 chemokine (C-C motif) receptor 4 360 aa 316 aa 22.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica fatty acid elongase, putative 0.0259 0.074 0.5
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0223 0.0552 0.8166
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.1991 1 0.5
Schistosoma mansoni metabotropic glutamate receptor 0.0207 0.0462 0.5392
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.028 0.0856 1
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.1991 1 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0259 0.074 0.5
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.1991 1 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0259 0.074 0.5
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.1991 1 0.5
Echinococcus granulosus metabotropic glutamate receptor 5 0.0304 0.098 1
Loa Loa (eye worm) hypothetical protein 0.0304 0.098 1
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.1991 1 0.5
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.1991 1 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0259 0.074 0.5
Brugia malayi Metabotropic glutamate receptor precursor. 0.0247 0.0676 1
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.1991 1 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0259 0.074 0.5
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0304 0.098 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 6.41 Antagonist activity at human CCR4 expressed in CHO membranes assessed as inhibition of [35S]-GTPgammaS binding by scintillation counting ChEMBL. 22437117
Kd (functional) = 5.2 Antagonist activity at human CCR4 in human whole blood assessed as inhibition of TARC-induced CD4+ CCR4+lymphocyte chemotaxis measuring F-actin content ChEMBL. 22437117
Ki (binding) = 6.6 Displacement of [125I]TARC from human CCR4 expressed in CHO membranes by SPA ChEMBL. 22437117

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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