Detailed information for compound 517390

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 487.415 | Formula: C22H25Cl2FN2O3S
  • H donors: 1 H acceptors: 3 LogP: 4.17 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccccc1S(=O)(=O)N1CCC(CC1)N1CCC(CC1)(O)c1ccc(c(c1)F)Cl
  • InChi: 1S/C22H25Cl2FN2O3S/c23-18-6-5-16(15-20(18)25)22(28)9-13-26(14-10-22)17-7-11-27(12-8-17)31(29,30)21-4-2-1-3-19(21)24/h1-6,15,17,28H,7-14H2
  • InChiKey: HHYAPBFNIKQQRE-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 chemokine (C-C motif) receptor 1 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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi hypothetical protein chemokine (C-C motif) receptor 1 355 aa 289 aa 21.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus eukaryotic translation initiation factor 4E 0.0169 0.4173 1
Plasmodium falciparum telomerase reverse transcriptase 0.0084 0.1635 0.5
Leishmania major eukaryotic translation initiation factor eIF-4E, putative 0.0169 0.4173 1
Entamoeba histolytica eukaryotic translation initiation factor 4E, putative 0.0169 0.4173 0.5
Brugia malayi translation initiation factor 4E 0.0169 0.4173 0.6067
Leishmania major eukaryotic translation initiation factor-like 0.0169 0.4173 1
Schistosoma mansoni eukaryotic translation initiation factor 4e 0.0169 0.4173 0.3086
Brugia malayi Telomerase reverse transcriptase 0.0225 0.5859 1
Loa Loa (eye worm) translation initiation factor 4E 0.0169 0.4173 1
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0169 0.4173 0.5
Trypanosoma brucei telomerase reverse transcriptase 0.0084 0.1635 0.1635
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-1 0.0169 0.4173 1
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0169 0.4173 0.5
Echinococcus multilocularis eukaryotic translation initiation factor 4E 0.0169 0.4173 1
Leishmania major eukaryotic translation initiation factor-like protein 0.0169 0.4173 1
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0169 0.4173 0.5
Entamoeba histolytica eukaryotic translation initiation factor 4E, putative 0.0169 0.4173 0.5
Toxoplasma gondii eukaryotic initiation factor-4E, putative 0.0169 0.4173 1
Onchocerca volvulus Telomerase reverse transcriptase homolog 0.0317 0.8649 1
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-1 0.0169 0.4173 1
Giardia lamblia Telomerase catalytic subunit 0.0084 0.1635 0.5
Trypanosoma brucei RNA helicase, putative 0.0362 1 1
Plasmodium vivax telomerase reverse transcriptase, putative 0.0084 0.1635 0.5
Trypanosoma brucei Eukaryotic translation initiation factor 4E-1 0.0169 0.4173 0.4173
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0169 0.4173 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.43 uM Displacement of [125I]MIP1alpha from human CCR1 receptor expressed in THP1 cells ChEMBL. 18329267
IC50 (binding) = 0.43 uM Displacement of [125I]MIP1alpha from human CCR1 receptor expressed in THP1 cells ChEMBL. 18329267
IC50 (functional) = 0.61 uM Antagonist activity at human CCR1 receptor expressed in THP1 cells assessed as human MIP1alpha-stimulated intracellular calcium level by FLIPR assay ChEMBL. 18329267
IC50 (functional) = 0.61 uM Antagonist activity at human CCR1 receptor expressed in THP1 cells assessed as human MIP1alpha-stimulated intracellular calcium level by FLIPR assay ChEMBL. 18329267

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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