Detailed information for compound 150768

Basic information

Technical information
  • TDR Targets ID: 150768
  • Name: 3-(1-benzylpiperidin-4-yl)-2-phenyl-1H-indole
  • MW: 366.498 | Formula: C26H26N2
  • H donors: 1 H acceptors: 0 LogP: 5.78 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1ccc(cc1)CN1CCC(CC1)c1c([nH]c2c1cccc2)c1ccccc1
  • InChi: 1S/C26H26N2/c1-3-9-20(10-4-1)19-28-17-15-21(16-18-28)25-23-13-7-8-14-24(23)27-26(25)22-11-5-2-6-12-22/h1-14,21,27H,15-19H2
  • InChiKey: DGLKVJXUWHYMSL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(1-benzyl-4-piperidyl)-2-phenyl-1H-indole
  • 3-(1-benzyl-4-piperidinyl)-2-phenyl-1H-indole
  • 2-phenyl-3-[1-(phenylmethyl)piperidin-4-yl]-1H-indole
  • 2-phenyl-3-[1-(phenylmethyl)-4-piperidyl]-1H-indole
  • 2-phenyl-3-[1-(phenylmethyl)-4-piperidinyl]-1H-indole
  • 3-[1-(benzyl)-4-piperidyl]-2-phenyl-1H-indole

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 2A, G protein-coupled 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
Leishmania major cytochrome p450-like protein 0.01 0.9783 1
Echinococcus multilocularis 0.0042 0.3378 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0038 0.2966 0.2966
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0042 0.3378 0.5
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0042 0.3378 0.5
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0042 0.3378 0.5
Loa Loa (eye worm) hypothetical protein 0.0058 0.5195 0.5195
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0042 0.3378 0.5
Loa Loa (eye worm) cytochrome P450 0.0042 0.3378 0.3378
Schistosoma mansoni cytochrome P450 0.0042 0.3378 1
Brugia malayi Cytochrome P450 family protein 0.0042 0.3378 0.3378
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0038 0.2966 0.8778
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0042 0.3378 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.01 0.9783 0.9783
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0042 0.3378 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0041 0.3349 0.9914
Trypanosoma cruzi cytochrome P450, putative 0.01 0.9783 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0102 1 1
Brugia malayi cytochrome P450 0.0042 0.3378 0.3378
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0038 0.2966 0.2966
Mycobacterium leprae putative cytochrome p450 0.0042 0.3378 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.01 0.9783 0.9783
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0042 0.3378 0.5
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0042 0.3378 0.5
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0042 0.3378 0.5
Loa Loa (eye worm) hypothetical protein 0.0033 0.2414 0.2414
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0042 0.3378 0.5
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0042 0.3378 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0035 0.2691 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0042 0.3378 0.5
Trypanosoma brucei cytochrome P450, putative 0.01 0.9783 1
Loa Loa (eye worm) CYP4Cod1 0.01 0.9783 0.9783
Trypanosoma cruzi cytochrome P450, putative 0.01 0.9783 1
Mycobacterium leprae Conserved hypothetical protein 0.0042 0.3378 0.5
Brugia malayi Cytochrome P450 family protein 0.01 0.9783 0.9783
Schistosoma mansoni voltage-gated potassium channel 0.0041 0.3349 0.9914
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0042 0.3378 0.5
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0042 0.3378 0.5
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0042 0.3378 0.5
Brugia malayi Cytochrome P450 family protein 0.01 0.9783 0.9783
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.01 0.9783 1
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0042 0.3378 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0042 0.3378 0.5
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0042 0.3378 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0038 0.2966 0.8778
Schistosoma mansoni hypothetical protein 0.0042 0.3378 1
Echinococcus granulosus cytochrome P450 2K1 0.0042 0.3378 1
Toxoplasma gondii cytochrome p450 superfamily protein 0.0042 0.3378 0.5
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0042 0.3378 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0035 0.2691 0.5
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0042 0.3378 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 28 nM Displacement of [3H]-ketanserin from human 5-hydroxytryptamine 2A receptor expressed in CHO cells ChEMBL. 11133072
Ki (binding) = 28 nM Displacement of [3H]-ketanserin from human 5-hydroxytryptamine 2A receptor expressed in CHO cells ChEMBL. 11133072
Ratio (binding) = 2 Selectivity as ratio of Ki against human dopamine D2 and 5-HT2A receptors ChEMBL. 11133072
Ratio (binding) = 30 Selectivity as ratio of Ki against human 5-HT2C and 5-HT2A receptors ChEMBL. 11133072

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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