Detailed information for compound 441011

Basic information

Technical information
  • TDR Targets ID: 441011
  • Name: 2-(4-chlorophenoxy)-1-[(2R)-4-[(4-fluoropheny l)methyl]-2-methylpiperazin-1-yl]ethanone
  • MW: 376.852 | Formula: C20H22ClFN2O2
  • H donors: 0 H acceptors: 1 LogP: 3.89 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)CN1CCN([C@@H](C1)C)C(=O)COc1ccc(cc1)Cl
  • InChi: 1S/C20H22ClFN2O2/c1-15-12-23(13-16-2-6-18(22)7-3-16)10-11-24(15)20(25)14-26-19-8-4-17(21)5-9-19/h2-9,15H,10-14H2,1H3/t15-/m1/s1
  • InChiKey: HQLNLEFFXBXJIW-OAHLLOKOSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(4-chlorophenoxy)-1-[(2R)-4-[(4-fluorophenyl)methyl]-2-methyl-piperazin-1-yl]ethanone
  • 2-(4-chlorophenoxy)-1-[(2R)-4-[(4-fluorophenyl)methyl]-2-methyl-1-piperazinyl]ethanone
  • 2-(4-chlorophenoxy)-1-[(2R)-4-(4-fluorobenzyl)-2-methyl-piperazino]ethanone
  • 2-(4-chlorophenoxy)-1-[(2R)-4-(4-fluorobenzyl)-2-methyl-piperazin-1-yl]ethanone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens chemokine (C-C motif) receptor 1 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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi hypothetical protein chemokine (C-C motif) receptor 1 355 aa 289 aa 21.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi Calcitonin receptor-like protein seb-1 0.0146 0.6328 0.6328
Loa Loa (eye worm) hypothetical protein 0.0146 0.6328 0.6328
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0146 0.6328 0.6328
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0204 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.01 0.3399 0.3399
Loa Loa (eye worm) acetylcholinesterase 1 0.0204 1 1
Echinococcus multilocularis acetylcholinesterase 0.0204 1 1
Echinococcus multilocularis acetylcholinesterase 0.0204 1 1
Loa Loa (eye worm) hypothetical protein 0.01 0.3399 0.3399
Loa Loa (eye worm) hypothetical protein 0.0204 1 1
Echinococcus multilocularis carboxylesterase 5A 0.0204 1 1
Schistosoma mansoni hypothetical protein 0.01 0.3399 0.3399
Echinococcus granulosus carboxylesterase 5A 0.0204 1 1
Loa Loa (eye worm) hypothetical protein 0.0204 1 1
Brugia malayi Carboxylesterase family protein 0.0204 1 1
Echinococcus granulosus acetylcholinesterase 0.0204 1 1
Echinococcus granulosus acetylcholinesterase 0.0204 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0146 0.6328 0.6328
Loa Loa (eye worm) carboxylesterase 0.0204 1 1

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) 0 Plasma clearance in iv dosed dog ChEMBL. 17383873
CL (ADMET) 0 Plasma clearance in monkey ChEMBL. 17383873
CL (ADMET) 0 Plasma clearance in iv dosed rat ChEMBL. 17383873
CL (ADMET) = 14 ml/min.kg Metabolic stability in human liver microsomes ChEMBL. 17383873
CL (ADMET) = 27 ml/min.kg Metabolic stability in dog liver microsomes ChEMBL. 17383873
CL (ADMET) = 40 ml/min.kg Metabolic stability in monkey liver microsomes ChEMBL. 17383873
CL (ADMET) = 63 ml/min.kg Metabolic stability in rat liver microsomes ChEMBL. 17383873
F (ADMET) 0 Bioavailability in dog ChEMBL. 17383873
F (ADMET) 0 Bioavailability in rat ChEMBL. 17383873
F (ADMET) 0 Bioavailability in monkey ChEMBL. 17383873
IC50 (functional) = 0.086 uM Activity at CCL3 by chemotaxis asssay ChEMBL. 17383873
IC50 (binding) = 0.86 uM Binding Affinity at CCL3 ChEMBL. 17383873
IC50 (binding) = 0.86 uM Binding Affinity at CCL3 ChEMBL. 17383873
t1/2 (ADMET) 0 Half life in dog ChEMBL. 17383873
t1/2 (ADMET) 0 Half life in monkey ChEMBL. 17383873
t1/2 (ADMET) 0 Half life in rat ChEMBL. 17383873
Vdss (ADMET) 0 Volume of distribution at steady state in dog ChEMBL. 17383873
Vdss (ADMET) 0 Volume of distribution at steady state in monkey ChEMBL. 17383873
Vdss (ADMET) 0 Volume of distribution at steady state in rat ChEMBL. 17383873

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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