Detailed information for compound 509669

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 554.494 | Formula: C29H33BrFN3O2
  • H donors: 2 H acceptors: 2 LogP: 5.13 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: OCC(N1CCC(CC1)c1c[nH]c2c1cccc2)C1CCN(CC1)C(=O)/C=C/c1ccc(c(c1)Br)F
  • InChi: 1S/C29H33BrFN3O2/c30-25-17-20(5-7-26(25)31)6-8-29(36)34-15-11-22(12-16-34)28(19-35)33-13-9-21(10-14-33)24-18-32-27-4-2-1-3-23(24)27/h1-8,17-18,21-22,28,32,35H,9-16,19H2/b8-6+
  • InChiKey: ADCWDMMOFNYAJK-SOFGYWHQSA-N  

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 2 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Entamoeba histolytica NADP-dependent alcohol dehydrogenase, putative 0.0026 0 0.5
Leishmania major NADP-dependent alcohol dehydrogenase, putative 0.0026 0 0.5
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0026 0 0.5
Leishmania major oxidoreductase, putative 0.0026 0 0.5
Trypanosoma cruzi nuclear receptor binding factor, putative 0.0026 0 0.5
Trypanosoma cruzi oxidoreductase, putative 0.0026 0 0.5
Entamoeba histolytica NADP-dependent alcohol dehydrogenase, putative 0.0026 0 0.5
Leishmania major zinc binding dehydrogenase-like protein 0.0026 0 0.5
Trypanosoma cruzi oxidoreductase, putative 0.0026 0 0.5
Mycobacterium tuberculosis Possible zinc-containing alcohol dehydrogenase NAD dependent AdhB 0.019 0.8612 0.8612
Trypanosoma brucei oxidoreductase, putative 0.0026 0 0.5
Schistosoma mansoni alcohol dehydrogenase 0.0217 1 1
Leishmania major oxidoreductase-like protein 0.0026 0 0.5
Mycobacterium ulcerans zinc-containing alcohol dehydrogenase NAD-dependent AdhB 0.0217 1 1
Mycobacterium leprae Probable S-nitrosomycothiol reductase MscR 0.0217 1 1
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.0026 0 0.5
Entamoeba histolytica NADP-dependent alcohol dehydrogenase 0.0026 0 0.5
Trypanosoma cruzi nuclear receptor binding factor, putative 0.0026 0 0.5
Mycobacterium ulcerans zinc-type alcohol dehydrogenase AdhD 0.0217 1 1
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0026 0 0.5
Toxoplasma gondii Zn-containing alcohol dehydrogenase 0.0217 1 1
Echinococcus multilocularis mitochondrial trans 2 enoyl coenzyme A reductase 0.0026 0 0.5
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.0026 0 0.5
Mycobacterium ulcerans zinc-dependent alcohol dehydrogenase AdhE2 0.0217 1 1
Echinococcus granulosus mitochondrial trans 2 enoyl coenzyme A reductase 0.0026 0 0.5
Mycobacterium tuberculosis Probable zinc-type alcohol dehydrogenase AdhD (aldehyde reductase) 0.0217 1 1
Leishmania major quinone oxidoreductase, putative 0.0026 0 0.5
Onchocerca volvulus Putative alcohol dehydrogenase 0.0217 1 1
Loa Loa (eye worm) alcohol dehydrogenase class III 0.0217 1 1
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.0026 0 0.5
Mycobacterium ulcerans zinc-dependent alcohol dehydrogenase 0.0217 1 1
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.0026 0 0.5
Wolbachia endosymbiont of Brugia malayi NADPH:quinone reductase 0.0026 0 0.5
Mycobacterium ulcerans zinc-containing alcohol dehydrogenase NAD dependent AdhB 0.0217 1 1
Trypanosoma brucei oxidoreductase, putative 0.0026 0 0.5
Mycobacterium tuberculosis Probable zinc-type alcohol dehydrogenase (E subunit) AdhE1 0.019 0.8612 0.8612
Leishmania major d-xylulose reductase, putative 0.0026 0 0.5
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0026 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2 nM Binding affinity at human CCR2 receptor ChEMBL. 18487045
IC50 (binding) = 2 nM Binding affinity at human CCR2 receptor ChEMBL. 18487045

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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