Detailed information for compound 1820501

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 553.135 | Formula: C31H41ClN4O3
  • H donors: 1 H acceptors: 3 LogP: 3.98 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(C1CCN(CC1)CCCN(C(=O)C1CCN(CC1)C(=O)C)c1cccc(c1)Cl)NCCc1ccccc1
  • InChi: 1S/C31H41ClN4O3/c1-24(37)35-21-14-27(15-22-35)31(39)36(29-10-5-9-28(32)23-29)18-6-17-34-19-12-26(13-20-34)30(38)33-16-11-25-7-3-2-4-8-25/h2-5,7-10,23,26-27H,6,11-22H2,1H3,(H,33,38)
  • InChiKey: QXYFMNQOXMUIFW-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 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
Trichomonas vaginalis chromosome region maintenance protein 1/exportin, putative 0.0141 0.0022 0.0225
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0284 0.0713 0.3599
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0284 0.0713 0.3599
Echinococcus granulosus exportin 1 0.0337 0.0972 0.5161
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.0284 0.0713 0.3599
Schistosoma mansoni chromosome region maintenance protein 1/exportin 0.0337 0.0972 0.5161
Trypanosoma cruzi exportin 1, putative 0.0337 0.0972 1
Echinococcus multilocularis receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type 0.0284 0.0713 0.3599
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0502 0.1773 1
Loa Loa (eye worm) hypothetical protein 0.0312 0.085 0.0789
Brugia malayi Importin-beta N-terminal domain containing protein 0.0337 0.0972 0.0865
Loa Loa (eye worm) nuclear export factor CRM1 0.0221 0.0408 0.0314
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0284 0.0713 0.3599
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0502 0.1773 0.1783
Echinococcus multilocularis receptor type tyrosine protein phosphatase zeta 0.0284 0.0713 0.3599
Trichomonas vaginalis chromosome region maintenance protein, putative 0.0141 0.0022 0.0225
Plasmodium vivax exportin-1, putative 0.0337 0.0972 0.5
Echinococcus granulosus receptor type tyrosine protein phosphatase zeta 0.0284 0.0713 0.3599
Entamoeba histolytica hypothetical protein 0.0333 0.095 1
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0284 0.0713 0.3599
Schistosoma mansoni receptor protein tyrosine phosphatase 0.0284 0.0713 0.3599
Loa Loa (eye worm) hypothetical protein 0.1915 0.8624 0.916
Echinococcus multilocularis exportin 1 0.0337 0.0972 0.5161
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0284 0.0713 0.3599
Trichomonas vaginalis chromosome region maintenance protein, putative 0.0333 0.095 0.9775
Giardia lamblia Hypothetical protein 0.0221 0.0408 1
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0284 0.0713 0.3599
Loa Loa (eye worm) hypothetical protein 0.2076 0.9404 1
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0284 0.0713 0.3599
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0284 0.0713 0.3599
Schistosoma mansoni chromosome region maintenance protein 1/exportin 0.0333 0.095 0.5029
Trichomonas vaginalis chromosome region maintenance protein, putative 0.0337 0.0972 1
Trichomonas vaginalis conserved hypothetical protein 0.0141 0.0022 0.0225
Loa Loa (eye worm) fibronectin type III domain-containing protein 0.0284 0.0713 0.0642
Toxoplasma gondii exportin 1, putative 0.0337 0.0972 0.5
Trichomonas vaginalis pten, drome, putative 0.0161 0.0117 0.1202
Loa Loa (eye worm) hypothetical protein 0.0196 0.0287 0.0183
Loa Loa (eye worm) hypothetical protein 0.1915 0.8624 0.916
Schistosoma mansoni protein tyrosine phosphatase 0.0284 0.0713 0.3599
Leishmania major exportin 1, putative 0.0337 0.0972 1
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0284 0.0713 0.3599
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0284 0.0713 0.3599
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0502 0.1773 1
Trypanosoma brucei exportin 1 0.0337 0.0972 1
Trichomonas vaginalis conserved hypothetical protein 0.0141 0.0022 0.0225
Plasmodium falciparum exportin-1, putative 0.0337 0.0972 0.5
Onchocerca volvulus 0.2038 0.922 1
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0502 0.1773 1
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0502 0.1773 0.1676
Loa Loa (eye worm) hypothetical protein 0.1915 0.8624 0.916

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 76.03 nM Inhibition of CCR5 (unknown origin) expressed in CHO cells assessed as inhibition of RANTES-induced intracellular Ca2+ mobilization after 10 mins by Fluo-4 AM staining-based fluorescence assay ChEMBL. 24316669

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.