Detailed information for compound 1719175

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 477.423 | Formula: C25H30Cl2N2O3
  • H donors: 1 H acceptors: 2 LogP: 3.53 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(c1ccccc1)N1CCCC(C1)CN1CCC(CC1)Oc1ccc(c(c1)Cl)Cl
  • InChi: 1S/C25H30Cl2N2O3/c26-22-9-8-21(15-23(22)27)32-20-10-13-28(14-11-20)16-18-5-4-12-29(17-18)24(25(30)31)19-6-2-1-3-7-19/h1-3,6-9,15,18,20,24H,4-5,10-14,16-17H2,(H,30,31)
  • InChiKey: FLDDBSYUKQDTDX-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 histamine receptor H1 Starlite/ChEMBL References
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
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0113 0 0.5
Echinococcus multilocularis aminopeptidase N 0.0384 1 1
Trypanosoma brucei Aminopeptidase M1, putative 0.0113 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0271 0.5828 0.683
Loa Loa (eye worm) hypothetical protein 0.0344 0.8533 1
Trypanosoma cruzi aminopeptidase, putative 0.0113 0 0.5
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0113 0 0.5
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0113 0 0.5
Trypanosoma brucei Aminopeptidase M1, putative 0.0113 0 0.5
Mycobacterium ulcerans aminopeptidase N PepN 0.0113 0 0.5
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0113 0 0.5
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0113 0 0.5
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0113 0 0.5
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0113 0 0.5
Trypanosoma cruzi Aminopeptidase M1, putative 0.0113 0 0.5
Loa Loa (eye worm) peptidase family M1 containing protein 0.0311 0.7295 0.8549
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0113 0 0.5
Echinococcus granulosus aminopeptidase N 0.0384 1 1
Entamoeba histolytica aminopeptidase, putative 0.0113 0 0.5
Onchocerca volvulus 0.0384 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.6 Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs by TopCount analysis ChEMBL. 23021991
Ki (binding) = 7.1 Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay ChEMBL. 23021991
Ki (binding) = 7.2 Binding affinity to histamine H1 receptor ChEMBL. 23021991

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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