Detailed information for compound 1521721

Basic information

Technical information
  • TDR Targets ID: 1521721
  • Name: 3-[5-chloro-2-[1-(4-methyl-1,3-thiazol-2-yl)p yrrolidin-2-yl]-6-piperidin-1-ylbenzimidazol- 1-yl]propan-1-ol
  • MW: 460.035 | Formula: C23H30ClN5OS
  • H donors: 1 H acceptors: 3 LogP: 4.58 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCCn1c(nc2c1cc(N1CCCCC1)c(c2)Cl)C1CCCN1c1scc(n1)C
  • InChi: 1S/C23H30ClN5OS/c1-16-15-31-23(25-16)29-10-5-7-19(29)22-26-18-13-17(24)20(27-8-3-2-4-9-27)14-21(18)28(22)11-6-12-30/h13-15,19,30H,2-12H2,1H3
  • InChiKey: LAGPHJAPKREGHO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[5-chloro-2-[1-(4-methylthiazol-2-yl)pyrrolidin-2-yl]-6-(1-piperidyl)benzimidazol-1-yl]propan-1-ol
  • 3-[5-chloro-2-[1-(4-methyl-2-thiazolyl)-2-pyrrolidinyl]-6-(1-piperidyl)-1-benzimidazolyl]propan-1-ol
  • 3-[5-chloro-2-[1-(4-methylthiazol-2-yl)pyrrolidin-2-yl]-6-piperidino-benzimidazol-1-yl]propan-1-ol
  • 3-[5-chloro-2-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]-6-piperidin-1-yl-benzimidazol-1-yl]propan-1-ol
  • 3-{5-Chloro-2-[1-(4-methyl-thiazol-2-yl)-pyrrolidin-2-yl]-6-piperidin-1-yl-benzoimidazol-1-yl}-propan-1-ol
  • MLS000888948
  • SMR000478058

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) amidase 0.0065 0.0203 0.0203
Brugia malayi putative amidase 0.0065 0.0203 0.0203
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0219 0.3384 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0219 0.3384 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.054 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0219 0.3384 0.5
Trypanosoma brucei monoglyceride lipase, putative 0.0219 0.3384 1
Loa Loa (eye worm) amidase 0.0065 0.0203 0.0203
Leishmania major monoglyceride lipase, putative 0.0219 0.3384 1
Plasmodium falciparum esterase, putative 0.0219 0.3384 1
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0219 0.3384 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0219 0.3384 0.5
Trypanosoma brucei monoglyceride lipase, putative 0.0219 0.3384 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.054 1 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.054 1 1
Mycobacterium ulcerans hypothetical protein 0.0219 0.3384 1
Plasmodium falciparum lysophospholipase, putative 0.0219 0.3384 1
Echinococcus multilocularis glutamyl tRNA(Gln) amidotransferase subunit A 0.0065 0.0203 0.0203
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0219 0.3384 0.5
Schistosoma mansoni glutamyl-tRNA(Gln) amidotransferase subunit A 0.0065 0.0203 0.0203
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0065 0.0203 0.5
Schistosoma mansoni amidase 0.054 1 1
Plasmodium falciparum lysophospholipase, putative 0.0219 0.3384 1
Brugia malayi Amidase family protein 0.0065 0.0203 0.0203
Echinococcus granulosus glutamyl tRNAGln amidotransferase subunit A 0.0065 0.0203 0.0203
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0065 0.0203 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0219 0.3384 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.0065 0.0203 0.0203
Echinococcus multilocularis fatty acid amide hydrolase 1 0.054 1 1
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0065 0.0203 0.5
Schistosoma mansoni fatty-acid amide hydrolase 0.0065 0.0203 0.0203
Mycobacterium ulcerans lysophospholipase 0.0219 0.3384 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0065 0.0203 0.0203
Loa Loa (eye worm) hypothetical protein 0.054 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0219 0.3384 0.5
Schistosoma mansoni fatty-acid amide hydrolase 0.054 1 1
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0219 0.3384 1
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0219 0.3384 0.5
Brugia malayi Amidase family protein 0.0065 0.0203 0.0203
Mycobacterium tuberculosis Possible lysophospholipase 0.0219 0.3384 1
Plasmodium falciparum lysophospholipase, putative 0.0219 0.3384 1
Trypanosoma cruzi monoglyceride lipase, putative 0.0219 0.3384 1
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0219 0.3384 0.5
Plasmodium vivax PST-A protein 0.0219 0.3384 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.6234 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference

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

No literature references available for this target.

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