Detailed information for compound 144260

Basic information

Technical information
  • TDR Targets ID: 144260
  • Name: 1-(4-bromophenyl)-3-(4-phenylpiperidin-1-yl)p ropan-2-ol
  • MW: 374.315 | Formula: C20H24BrNO
  • H donors: 1 H acceptors: 1 LogP: 4.53 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(Cc1ccc(cc1)Br)CN1CCC(CC1)c1ccccc1
  • InChi: 1S/C20H24BrNO/c21-19-8-6-16(7-9-19)14-20(23)15-22-12-10-18(11-13-22)17-4-2-1-3-5-17/h1-9,18,20,23H,10-15H2
  • InChiKey: JWLITFDJHOZOEK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(4-bromophenyl)-3-(4-phenyl-1-piperidyl)propan-2-ol
  • 1-(4-bromophenyl)-3-(4-phenyl-1-piperidinyl)-2-propanol
  • 1-(4-bromophenyl)-3-(4-phenylpiperidino)propan-2-ol
  • 1-(4-bromophenyl)-3-(4-phenyl-1-piperidinyl)propan-2-ol
  • AIDS-157484
  • AIDS157484
  • NSC642479 (HYDROCHLORIDE SALT)
  • NSC642480 (HYDROCHLORIDE SALT)
  • 1-(4-Bromophenyl)-3-(4-phenyl-1-piperidinyl)-2-propanol hydrochloride

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Torpedo californica Vesicular acetylcholine transporter Starlite/ChEMBL References
Homo sapiens solute carrier family 18 (vesicular acetylcholine transporter), member 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni vesicular acetylcholine transporter Get druggable targets OG5_133283 All targets in OG5_133283
Brugia malayi vesicular acetylcholine transporter unc-17 Get druggable targets OG5_133283 All targets in OG5_133283
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 Get druggable targets OG5_133283 All targets in OG5_133283
Schistosoma japonicum ko:K08155 MFS transporter, DHA1 family, solute carrier family 18 (vesicular, putative Get druggable targets OG5_133283 All targets in OG5_133283
Echinococcus multilocularis vesicular acetylcholine transporter Get druggable targets OG5_133283 All targets in OG5_133283
Echinococcus granulosus vesicular acetylcholine transporter Get druggable targets OG5_133283 All targets in OG5_133283
Onchocerca volvulus Vesicular acetylcholine transporter homolog Get druggable targets OG5_133283 All targets in OG5_133283
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) abnormal catecholamine distribution protein 1 Vesicular acetylcholine transporter   515 aa 427 aa 38.6 %
Onchocerca volvulus Vesicular acetylcholine transporter   515 aa 456 aa 53.1 %
Brugia malayi Abnormal catecholamine distribution protein 1 solute carrier family 18 (vesicular acetylcholine transporter), member 3 532 aa 504 aa 34.3 %
Brugia malayi Abnormal catecholamine distribution protein 1 Vesicular acetylcholine transporter   515 aa 431 aa 37.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0534 0.5 0.5
Echinococcus granulosus vesicular acetylcholine transporter 0.0534 0.5 0.5
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0534 0.5 0.5
Schistosoma mansoni vesicular acetylcholine transporter 0.0534 0.5 0.5
Echinococcus multilocularis vesicular acetylcholine transporter 0.0534 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 30 nM Displacement of [3H]-Vesamicol from Vesamicol receptor of Torpedo californica ChEMBL. 1875353
IC50 (binding) = 30 nM Displacement of [3H]-Vesamicol from Vesamicol receptor of Torpedo californica ChEMBL. 1875353
IC50 (binding) = 36 nM Inhibition of [3H]- vesamicol binding to synaptic vesicles preparation from the electric organ of T. californica ChEMBL. 8478910
IC50 (binding) = 36 nM Displacement of [3H]-Vesamicol from Vesamicol receptor of Torpedo californica ChEMBL. 1875353
IC50 (binding) = 36 nM Inhibition of [3H]- vesamicol binding to synaptic vesicles preparation from the electric organ of T. californica ChEMBL. 8478910
IC50 (binding) = 36 nM Displacement of [3H]-Vesamicol from Vesamicol receptor of Torpedo californica ChEMBL. 1875353
IC50 (binding) = 170 nM Inhibition of [3H]- vesamicol binding to synaptic vesicles preparation from the electric organ of T. californica ChEMBL. 8478910
IC50 (binding) = 170 nM Displacement of [3H]-Vesamicol from Vesamicol receptor of Torpedo californica ChEMBL. 1875353
IC50 (binding) = 170 nM Inhibition of [3H]- vesamicol binding to synaptic vesicles preparation from the electric organ of T. californica ChEMBL. 8478910
IC50 (binding) = 170 nM Displacement of [3H]-Vesamicol from Vesamicol receptor of Torpedo californica ChEMBL. 1875353
IC50 (binding) = 328 nM Displacement of [3H]-Vesamicol from Vesamicol receptor of Torpedo californica ChEMBL. 1875353
IC50 (binding) = 328 nM Displacement of [3H]-Vesamicol from Vesamicol receptor of Torpedo californica ChEMBL. 1875353
Ki (binding) = 170 nM Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles ChEMBL. 9397171
Ki (binding) = 170 nM Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles ChEMBL. 9397171

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

3 literature references were collected for this gene.

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