Detailed information for compound 316187

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 470.434 | Formula: C26H29Cl2N3O
  • H donors: 1 H acceptors: 1 LogP: 6.06 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc2c(c1)cc[nH]2)N1CCC(CC1)N1CCC(CC1)Cc1ccc(c(c1)Cl)Cl
  • InChi: 1S/C26H29Cl2N3O/c27-23-3-1-19(16-24(23)28)15-18-6-11-30(12-7-18)22-8-13-31(14-9-22)26(32)21-2-4-25-20(17-21)5-10-29-25/h1-5,10,16-18,22,29H,6-9,11-15H2
  • InChiKey: MBZCWMPLIFTLGC-UHFFFAOYSA-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 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
Loa Loa (eye worm) hypothetical protein 0.0208 0.0057 0.0057
Plasmodium falciparum cyclin 0.0223 0.031 0.1634
Brugia malayi cell division control protein 2 homolog 0.0318 0.1897 0.2322
Brugia malayi Protein kinase domain containing protein 0.0318 0.1897 0.2322
Trichomonas vaginalis cyclins, putative 0.0262 0.0964 0.2525
Echinococcus multilocularis cyclin dependent kinase 1 0.0318 0.1897 0.1897
Echinococcus granulosus cyclins 0.0223 0.031 0.031
Trichomonas vaginalis cyclin D, putative 0.0223 0.031 0.0812
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0318 0.1897 0.4968
Trichomonas vaginalis cyclins, putative 0.0432 0.3818 1
Trichomonas vaginalis CMGC family protein kinase 0.0318 0.1897 0.4968
Giardia lamblia Kinase, CMGC CDK 0.0318 0.1897 0.4968
Echinococcus multilocularis cyclins 0.0223 0.031 0.031
Trichomonas vaginalis cyclin B, putative 0.0223 0.031 0.0812
Echinococcus multilocularis cyclins 0.0223 0.031 0.031
Trypanosoma cruzi cyclin, putative 0.0432 0.3818 1
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0318 0.1897 0.1897
Trypanosoma brucei cdc2-related kinase 1 0.0318 0.1897 0.4968
Leishmania major cyclin 0.0432 0.3818 1
Echinococcus multilocularis cyclins 0.0223 0.031 0.031
Loa Loa (eye worm) hypothetical protein 0.0432 0.3818 0.3818
Echinococcus granulosus cyclins 0.0223 0.031 0.031
Echinococcus multilocularis cyclin B 0.0432 0.3818 0.3818
Schistosoma mansoni cyclins 0.0223 0.031 0.031
Giardia lamblia Cyclin A 0.0223 0.031 0.0812
Trichomonas vaginalis cyclin B, putative 0.0432 0.3818 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0432 0.3818 0.4674
Loa Loa (eye worm) hypothetical protein 0.0382 0.2988 0.2988
Trichomonas vaginalis cyclins, putative 0.0223 0.031 0.0812
Trichomonas vaginalis cyclins, putative 0.0432 0.3818 1
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0318 0.1897 0.1897
Loa Loa (eye worm) hypothetical protein 0.0382 0.2988 0.2988
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0318 0.1897 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0432 0.3818 0.4674
Schistosoma mansoni serine/threonine protein kinase 0.0318 0.1897 0.1897
Trichomonas vaginalis cyclin B, putative 0.0432 0.3818 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0318 0.1897 0.1897
Trypanosoma cruzi cdc2-related kinase 1 0.0318 0.1897 0.4968
Plasmodium falciparum protein kinase 5 0.0318 0.1897 1
Echinococcus granulosus cyclin dependent kinase 0.0318 0.1897 0.1897
Echinococcus granulosus cyclin B3 1 0.0223 0.031 0.031
Echinococcus multilocularis cyclins 0.0223 0.031 0.031
Entamoeba histolytica cyclin family protein 0.0223 0.031 0.0812
Trypanosoma brucei cdc2-related kinase 3 0.0318 0.1897 0.4968
Trypanosoma cruzi cyclin, putative 0.0432 0.3818 1
Echinococcus granulosus cyclins 0.0223 0.031 0.031
Schistosoma mansoni cyclin B 0.0432 0.3818 0.3818
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0318 0.1897 0.4968
Trichomonas vaginalis cyclin A, putative 0.0432 0.3818 1
Trypanosoma cruzi cdc2-related kinase 1 0.0318 0.1897 0.4968
Echinococcus multilocularis cyclin dependent kinase 1 0.0318 0.1897 0.1897
Plasmodium vivax protein kinase Crk2 0.0318 0.1897 1
Entamoeba histolytica cyclin, putative 0.0432 0.3818 1
Echinococcus granulosus cyclin B 0.0432 0.3818 0.3818
Trichomonas vaginalis cyclin D, putative 0.0223 0.031 0.0812
Echinococcus multilocularis cyclin dependent kinase 5 activator 1 0.0799 1 1
Echinococcus granulosus cyclin b3 0.0223 0.031 0.031
Schistosoma mansoni cyclin B3 0.069 0.817 0.817
Loa Loa (eye worm) cyclin domain-containing protein 0.069 0.817 0.817
Brugia malayi Cyclin, N-terminal domain containing protein 0.069 0.817 1
Trypanosoma cruzi cdc2-related kinase 3 0.0318 0.1897 0.4968
Echinococcus granulosus cyclins 0.0223 0.031 0.031
Trypanosoma cruzi CYC2-like cyclin, putative 0.0432 0.3818 1
Echinococcus multilocularis cyclin dependent kinase 5 0.0318 0.1897 0.1897
Giardia lamblia Kinase, CMGC CDK 0.0318 0.1897 0.4968
Entamoeba histolytica cyclin, putative 0.0223 0.031 0.0812
Trichomonas vaginalis cyclins, putative 0.0432 0.3818 1
Loa Loa (eye worm) hypothetical protein 0.0432 0.3818 0.3818
Trichomonas vaginalis cyclin B, putative 0.0432 0.3818 1
Trichomonas vaginalis cyclin B, putative 0.0432 0.3818 1
Onchocerca volvulus 0.0432 0.3818 1
Entamoeba histolytica cell division protein kinase 2, putative 0.0318 0.1897 0.4968
Echinococcus multilocularis cyclins 0.0223 0.031 0.031
Entamoeba histolytica cyclin family protein 0.0223 0.031 0.0812
Loa Loa (eye worm) hypothetical protein 0.0799 1 1
Echinococcus granulosus cyclin dependent kinase 5 0.0318 0.1897 0.1897
Schistosoma mansoni cyclin-dependent kinase 5 activator 0.0799 1 1
Echinococcus granulosus G2:mitotic specific cyclin B3 0.069 0.817 0.817
Trypanosoma brucei mitotic cyclin 6 0.0432 0.3818 1
Echinococcus granulosus cyclin dependent kinase 1 0.0318 0.1897 0.1897
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.0432 0.3818 1
Echinococcus multilocularis cyclin b3 0.0223 0.031 0.031
Giardia lamblia Hypothetical protein 0.0223 0.031 0.0812
Echinococcus granulosus cyclins 0.0223 0.031 0.031
Schistosoma mansoni serine/threonine protein kinase 0.0318 0.1897 0.1897
Trypanosoma cruzi cyclin 6, putative 0.0432 0.3818 1
Echinococcus multilocularis cyclins 0.0223 0.031 0.031
Brugia malayi hypothetical protein 0.0382 0.2988 0.3657
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.069 0.817 0.817
Echinococcus multilocularis cyclin dependent kinase 0.0318 0.1897 0.1897
Entamoeba histolytica cell division protein kinase 2, putative 0.0318 0.1897 0.4968
Loa Loa (eye worm) hypothetical protein 0.0312 0.1808 0.1808
Trichomonas vaginalis conserved hypothetical protein 0.0223 0.031 0.0812
Trichomonas vaginalis CMGC family protein kinase 0.0318 0.1897 0.4968
Trypanosoma cruzi cdc2-related kinase 3 0.0318 0.1897 0.4968
Trichomonas vaginalis cyclins, putative 0.0432 0.3818 1
Echinococcus multilocularis cyclins 0.0223 0.031 0.031
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0318 0.1897 0.1897
Trichomonas vaginalis cyclin B3, putative 0.0223 0.031 0.0812
Echinococcus multilocularis cyclin B3 1 0.0223 0.031 0.031
Trichomonas vaginalis CMGC family protein kinase 0.0318 0.1897 0.4968
Giardia lamblia G2/mitotic-specific cyclin B 0.0432 0.3818 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 119 nM In vitro binding affinity of the compound against C-C chemokine receptor type 3 expressing in rat Y3 cell line ChEMBL. 15713390
Ki (binding) = 119 nM In vitro binding affinity of the compound against C-C chemokine receptor type 3 expressing in rat Y3 cell line ChEMBL. 15713390

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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