Detailed information for compound 1502236

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 490.468 | Formula: C25H33Cl2N5O
  • H donors: 1 H acceptors: 2 LogP: 4.7 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC[C@H]1CN(CCN1C1CCN(CC1)Cc1ccc(cc1)Cl)c1ncc(cc1Cl)C(=O)NC
  • InChi: 1S/C25H33Cl2N5O/c1-3-21-17-31(24-23(27)14-19(15-29-24)25(33)28-2)12-13-32(21)22-8-10-30(11-9-22)16-18-4-6-20(26)7-5-18/h4-7,14-15,21-22H,3,8-13,16-17H2,1-2H3,(H,28,33)/t21-/m0/s1
  • InChiKey: VTYZGDIQHRIHEO-NRFANRHFSA-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-X-C motif) receptor 3 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
Trichomonas vaginalis hypothetical protein 0.0764 1 0.5
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0052 0 0.5
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0052 0 0.5
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0052 0 0.5
Schistosoma mansoni dihydropteridine reductase 0.0052 0 0.5
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0052 0 0.5
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0764 1 1
Trypanosoma brucei pteridine reductase 1 0.0052 0 0.5
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0764 1 1
Onchocerca volvulus 0.0052 0 0.5
Loa Loa (eye worm) oxidoreductase 0.0052 0 0.5
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0052 0 0.5
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0052 0 0.5
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.0052 0 0.5
Schistosoma mansoni 3-oxoacyl-[ACP] reductase 0.0052 0 0.5
Trypanosoma brucei oxidoreductase-like protein 0.0052 0 0.5
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0764 1 1
Trypanosoma brucei beta-ketoacyl-ACP reductase 0.0052 0 0.5
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0764 1 1
Loa Loa (eye worm) hypothetical protein 0.0052 0 0.5
Plasmodium falciparum enoyl-acyl carrier reductase 0.0764 1 1
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0764 1 1
Leishmania major 3-oxoacyl-ACP reductase, putative 0.0052 0 0.5
Leishmania major oxidoreductase-like protein 0.0052 0 0.5
Onchocerca volvulus 0.0052 0 0.5
Loa Loa (eye worm) retinol dehydrogenase 12 0.0052 0 0.5
Leishmania major pteridine reductase 1 0.0052 0 0.5
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.0052 0 0.5
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0052 0 0.5
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0052 0 0.5
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0764 1 1
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0052 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 3 nM Antagonist activity at human CXCR3 ChEMBL. 21277198

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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