Detailed information for compound 1720232

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 454.348 | Formula: C24H21Cl2N3O2
  • H donors: 0 H acceptors: 2 LogP: 5.46 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(c(c1)Oc1ccncc1C(=O)N1CCN(c2c1cccc2)C1CCC1)Cl
  • InChi: 1S/C24H21Cl2N3O2/c25-16-8-9-19(26)23(14-16)31-22-10-11-27-15-18(22)24(30)29-13-12-28(17-4-3-5-17)20-6-1-2-7-21(20)29/h1-2,6-11,14-15,17H,3-5,12-13H2
  • InChiKey: MTODFZWWDNJEKP-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 G protein-coupled bile acid receptor 1 Starlite/ChEMBL References
Mus musculus G protein-coupled bile acid 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0041 1 1
Schistosoma mansoni lamin 0.003 0.6675 0.6675
Echinococcus multilocularis lamin 0.003 0.6675 0.6675
Loa Loa (eye worm) intermediate filament protein 0.003 0.6675 0.6675
Schistosoma mansoni inositol monophosphatase 0.0041 1 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.5587 0.5587
Brugia malayi AMP-binding enzyme family protein 0.0027 0.5587 0.5587
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0015 0.202 0.202
Loa Loa (eye worm) hypothetical protein 0.003 0.6675 0.6675
Brugia malayi AMP-binding enzyme family protein 0.0027 0.5587 0.5587
Mycobacterium ulcerans fatty-acid-CoA ligase 0.002 0.3588 0.3588
Schistosoma mansoni lamin 0.003 0.6675 0.6675
Echinococcus granulosus intermediate filament protein 0.003 0.6675 0.6675
Entamoeba histolytica acyl-coA synthetase, putative 0.0027 0.5587 0.5587
Echinococcus granulosus lamin dm0 0.003 0.6675 0.6675
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0027 0.5587 0.5587
Loa Loa (eye worm) inositol-1 0.0041 1 1
Brugia malayi intermediate filament protein 0.003 0.6675 0.6675
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.002 0.3588 0.412
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0041 1 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0019 0.3265 0.3749
Onchocerca volvulus 0.003 0.6675 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0041 1 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.5587 0.5587
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0041 1 1
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0041 1 1
Echinococcus multilocularis musashi 0.003 0.6675 0.6675
Leishmania major 4-coumarate:coa ligase-like protein 0.0027 0.5587 0.5587
Loa Loa (eye worm) hypothetical protein 0.0027 0.5587 0.5587
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.5587 0.5587
Plasmodium falciparum acyl-CoA synthetase 0.002 0.3588 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0041 1 1
Echinococcus granulosus inositol monophosphatase 1 0.0041 1 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.5587 0.5587
Mycobacterium ulcerans hypothetical protein 0.0027 0.5587 0.5587
Brugia malayi AMP-binding enzyme family protein 0.0027 0.5587 0.5587
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0027 0.5587 0.5587
Plasmodium vivax acyl-CoA synthetase, putative 0.002 0.3588 1
Loa Loa (eye worm) hypothetical protein 0.003 0.651 0.651
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0041 1 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0027 0.5587 0.6416
Onchocerca volvulus 0.003 0.6675 1
Loa Loa (eye worm) hypothetical protein 0.002 0.3588 0.3588
Loa Loa (eye worm) hypothetical protein 0.0014 0.1855 0.1855
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0027 0.5587 0.6416
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0027 0.5587 0.5587
Echinococcus multilocularis inositol monophosphatase 1 0.0041 1 1
Echinococcus multilocularis lamin dm0 0.003 0.6675 0.6675
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0041 1 1
Schistosoma mansoni intermediate filament proteins 0.003 0.6675 0.6675
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0027 0.5587 0.6416
Loa Loa (eye worm) hypothetical protein 0.0015 0.202 0.202
Entamoeba histolytica acyl-CoA synthetase, putative 0.0027 0.5587 0.5587
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0019 0.3265 0.3749
Brugia malayi Intermediate filament tail domain containing protein 0.003 0.6675 0.6675
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.003 0.6675 0.6675
Loa Loa (eye worm) hypothetical protein 0.0014 0.1855 0.1855
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0015 0.202 0.202
Onchocerca volvulus 0.0027 0.5587 0.8371
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0019 0.3265 0.3749
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0041 1 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0016 0.2497 0.2497
Leishmania major 4-coumarate:coa ligase-like protein 0.0027 0.5587 0.5587
Trichomonas vaginalis inositol monophosphatase, putative 0.0041 1 1
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0037 0.8709 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0019 0.3265 0.3749
Brugia malayi cytoplasmic intermediate filament protein 0.0016 0.2497 0.2497
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.002 0.3588 0.5
Loa Loa (eye worm) hypothetical protein 0.002 0.3588 0.3588
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.5587 0.5587
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0037 0.8709 1
Schistosoma mansoni inositol monophosphatase 0.0041 1 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0027 0.5587 0.5587
Loa Loa (eye worm) hypothetical protein 0.002 0.3588 0.3588
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0027 0.5587 0.6416
Loa Loa (eye worm) hypothetical protein 0.002 0.3588 0.3588
Leishmania major 4-coumarate:coa ligase-like protein 0.0027 0.5587 0.5587
Echinococcus granulosus lamin 0.003 0.6675 0.6675
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0027 0.5587 0.5587
Loa Loa (eye worm) hypothetical protein 0.002 0.3588 0.3588
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0041 1 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 2.8 nM Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay ChEMBL. 23148522
EC50 (functional) = 31 nM Agonist activity at mouse TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay ChEMBL. 23148522

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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