Detailed information for compound 175183

Basic information

Technical information
  • TDR Targets ID: 175183
  • Name: 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]- 1-[(2S)-2-(fluoromethyl)-2,3-dihydroindol-1-y l]ethanone
  • MW: 401.905 | Formula: C22H25ClFN3O
  • H donors: 0 H acceptors: 1 LogP: 3.73 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: FC[C@@H]1Cc2c(N1C(=O)CN1CCN(CC1)Cc1ccc(cc1)Cl)cccc2
  • InChi: 1S/C22H25ClFN3O/c23-19-7-5-17(6-8-19)15-25-9-11-26(12-10-25)16-22(28)27-20(14-24)13-18-3-1-2-4-21(18)27/h1-8,20H,9-16H2/t20-/m0/s1
  • InChiKey: PGKVYLZMGOBDOJ-FQEVSTJZSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[(2S)-2-(fluoromethyl)indolin-1-yl]ethanone
  • 2-[4-[(4-chlorophenyl)methyl]-1-piperazinyl]-1-[(2S)-2-(fluoromethyl)-1-indolinyl]ethanone
  • 2-[4-(4-chlorobenzyl)piperazino]-1-[(2S)-2-(fluoromethyl)indolin-1-yl]ethanone
  • 2-[4-(4-chlorobenzyl)piperazin-1-yl]-1-[(2S)-2-(fluoromethyl)indolin-1-yl]ethanone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens dopamine receptor D4 Starlite/ChEMBL References
Homo sapiens dopamine receptor D2 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
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.4088 0.2536 0.5
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.4088 0.2536 0.5
Entamoeba histolytica acetyl-coA carboxylase, putative 0.183 0 0.5
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.4088 0.2536 0.5
Toxoplasma gondii acetyl-CoA carboxylase ACC1 1.0732 1 1
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.183 0 0.5
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.4088 0.2536 0.1741
Leishmania major acetyl-CoA carboxylase, putative 1.0732 1 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.4088 0.2536 0.1741
Trypanosoma brucei acetyl-CoA carboxylase 1.0732 1 1
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 1.0732 1 1
Brugia malayi Carboxyl transferase domain containing protein 1.0356 0.9578 0.5
Schistosoma mansoni acetyl-CoA carboxylase 1.0732 1 1
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.7766 0.6669 0.5
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.4088 0.2536 0.5
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.4088 0.2536 0.5
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.4088 0.2536 0.5
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.4088 0.2536 0.5
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.7766 0.6669 0.5
Mycobacterium ulcerans pyruvate carboxylase 0.4088 0.2536 0.5
Toxoplasma gondii acetyl-coA carboxylase ACC2 1.0732 1 1
Trypanosoma cruzi acetyl-CoA carboxylase 0.6644 0.5408 1
Chlamydia trachomatis biotin carboxylase 0.3712 0.2114 0.5
Loa Loa (eye worm) carboxyl transferase domain-containing protein 1.0356 0.9578 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 21 nM Binding affinity towards Dopamine type 4 receptor was determined by competitive displacement assays using [3H]-YM 09151 as the competitive ligand ChEMBL. 12372513
Ki (binding) = 1096 nM Binding affinity towards Dopamine type 2 receptor was determined by displacement assays using [3H]-YM 09151 as the competitive ligand ChEMBL. 12372513
Ki (binding) = 21 uM Binding affinity towards Dopamine type 4 receptor was determined by competitive displacement assays using [3H]-YM 09151 as the competitive ligand ChEMBL. 12372513
Ki (binding) = 1096 uM Binding affinity towards Dopamine type 2 receptor was determined by displacement assays using [3H]-YM 09151 as the competitive ligand ChEMBL. 12372513
Ki (binding) = 1260 uM Binding affinity towards Alpha-1 adrenergic receptor was determined by competitive displacement assays using rat brain homogenate with [3H]-prazosin as the competitive ligand ChEMBL. 12372513
Ki (binding) = 1260 uM Binding affinity towards Alpha-1 adrenergic receptor was determined by competitive displacement assays using rat brain homogenate with [3H]-prazosin as the competitive ligand ChEMBL. 12372513

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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