Detailed information for compound 1569487

Basic information

Technical information
  • TDR Targets ID: 1569487
  • Name: (1-methylpyrrolidin-2-yl)-diphenylmethanol hy drochloride
  • MW: 303.826 | Formula: C18H22ClNO
  • H donors: 1 H acceptors: 1 LogP: 3.95 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCCC1C(c1ccccc1)(c1ccccc1)O.Cl
  • InChi: 1S/C18H21NO.ClH/c1-19-14-8-13-17(19)18(20,15-9-4-2-5-10-15)16-11-6-3-7-12-16;/h2-7,9-12,17,20H,8,13-14H2,1H3;1H
  • InChiKey: NBVGOCHHJLVINH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (1-methylpyrrolidin-2-yl)-diphenyl-methanol hydrochloride
  • (1-methyl-2-pyrrolidinyl)-diphenylmethanol hydrochloride
  • 5477-61-2
  • 16226-57-6
  • MLS000576580
  • SMR000185968
  • 2-Pyrrolidinemethanol, alpha,alpha-diphenyl-1-methyl-, hydrochloride
  • Diphenyl-(N-methyl-alpha-pyrrolidyl)-carbinol hydrochloride
  • alpha,alpha-Diphenyl-1-methyl-2-pyrrolidinemethanol hydrochloride
  • BIM-0021474.P001
  • (1-methyl-2-pyrrolidinyl)(diphenyl)methanol hydrochloride

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor 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
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
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 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 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
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 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi NADH dehydrogenase subunit 1 0.008 0.0858 0.0412
Echinococcus granulosus NADH dehydrogenase subunit 1 0.0296 0.4339 0.4339
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0466 0.0466
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme 0.0125 0.1588 1
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0062 0.0579 0.0579
Plasmodium falciparum diacylglycerol O-acyltransferase 0.0125 0.1588 0.5
Onchocerca volvulus 0.008 0.0858 1
Echinococcus granulosus geminin 0.0205 0.2871 0.2871
Brugia malayi NADH dehydrogenase subunit 1, identical 0.008 0.0858 0.0412
Mycobacterium leprae Probable S-nitrosomycothiol reductase MscR 0.0071 0.0726 0.5
Mycobacterium ulcerans formate hydrogenlyase HycD 0.008 0.0858 0.0205
Schistosoma mansoni hypothetical protein 0.0296 0.4339 0.4062
Loa Loa (eye worm) diacylglycerol acyltransferase 0.0125 0.1588 0.1218
Loa Loa (eye worm) NADH dehydrogenase subunit 1 0.008 0.0858 0.0426
Echinococcus multilocularis geminin 0.0205 0.2871 0.2871
Mycobacterium tuberculosis Possible formate hydrogenlyase HycD (FHL) 0.008 0.0858 0.0726
Schistosoma mansoni hypothetical protein 0.0205 0.2871 0.2523
Mycobacterium ulcerans NADH dehydrogenase subunit H 0.0296 0.4339 0.5614
Echinococcus granulosus diacylglycerol O acyltransferase 1 0.0125 0.1588 0.1588
Echinococcus granulosus glutamate NMDA receptor subunit 0.0062 0.0579 0.0579
Schistosoma mansoni NADH dehydrogenase subunit 1 0.008 0.0858 0.0412
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.0125 0.1588 0.1177
Wolbachia endosymbiont of Brugia malayi NADH dehydrogenase subunit H 0.0296 0.4339 0.5
Loa Loa (eye worm) voltage-gated potassium channel 0.0627 0.968 1
Mycobacterium tuberculosis Probable NADH dehydrogenase I (chain H) NuoH (NADH-ubiquinone oxidoreductase chain H) 0.0296 0.4339 1
Schistosoma mansoni voltage-gated potassium channel KCNQ 0.0647 1 1
Brugia malayi hypothetical protein 0.008 0.0858 0.0412
Echinococcus granulosus potassium channel KvQLT family member kqt 1 0.0647 1 1
Mycobacterium tuberculosis Probable zinc-type alcohol dehydrogenase AdhD (aldehyde reductase) 0.0071 0.0726 0.0374
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0466 0.0466
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0466 0.0466
Plasmodium vivax diacylglycerol O-acyltransferase, putative 0.0125 0.1588 0.5
Brugia malayi diacylglycerol acyltransferase 0.0125 0.1588 0.1177
Onchocerca volvulus 0.008 0.0858 1
Schistosoma mansoni glutamate receptor NMDA 0.0062 0.0579 0.0118
Echinococcus multilocularis potassium voltage gated channel subfamily KQT 0.0647 1 1
Loa Loa (eye worm) hypothetical protein 0.0104 0.125 0.0851
Loa Loa (eye worm) alcohol dehydrogenase class III 0.0071 0.0726 0.0283
Brugia malayi Alcohol dehydrogenase class III 0.0071 0.0726 0.0273
Mycobacterium ulcerans ion transport protein 0.0471 0.7161 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0466 0.0466
Schistosoma mansoni alcohol dehydrogenase 0.0071 0.0726 0.0273
Echinococcus multilocularis diacylglycerol O acyltransferase 1 0.0125 0.1588 0.1588
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha 0.0125 0.1588 1
Schistosoma mansoni hypothetical protein 0.0205 0.2871 0.2523

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) 6.5131 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 95.2834 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) 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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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