Detailed information for compound 1538811

Basic information

Technical information
  • TDR Targets ID: 1538811
  • Name: 2-(2-bromo-4-fluorophenoxy)-N-[(1-piperidin-1 -ylcyclohexyl)methyl]acetamide
  • MW: 427.351 | Formula: C20H28BrFN2O2
  • H donors: 1 H acceptors: 1 LogP: 4.54 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(COc1ccc(cc1Br)F)NCC1(CCCCC1)N1CCCCC1
  • InChi: 1S/C20H28BrFN2O2/c21-17-13-16(22)7-8-18(17)26-14-19(25)23-15-20(9-3-1-4-10-20)24-11-5-2-6-12-24/h7-8,13H,1-6,9-12,14-15H2,(H,23,25)
  • InChiKey: AXRGNMSECHVDSQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(2-bromo-4-fluoro-phenoxy)-N-[[1-(1-piperidyl)cyclohexyl]methyl]acetamide
  • 2-(2-bromo-4-fluorophenoxy)-N-[[1-(1-piperidyl)cyclohexyl]methyl]acetamide
  • 2-(2-bromo-4-fluoro-phenoxy)-N-[(1-piperidinocyclohexyl)methyl]acetamide
  • 2-(2-bromo-4-fluoro-phenoxy)-N-[(1-piperidin-1-ylcyclohexyl)methyl]ethanamide
  • T5221354

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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 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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
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
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
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0061 0.2512 0.3862
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2185 0.3066
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2185 0.3066
Schistosoma mansoni hypothetical protein 0.0126 0.6506 0.9131
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.2185 0.3066
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2185 0.3066
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.2185 0.3358
Echinococcus multilocularis thyroid hormone receptor alpha 0.0136 0.7125 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.2512 0.5
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0126 0.6506 0.9131
Loa Loa (eye worm) hypothetical protein 0.0182 1 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0061 0.2512 0.5
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0061 0.2512 0.3526
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0055 0.2175 0.3343
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0126 0.6506 1
Plasmodium falciparum LCCL domain-containing protein 0.002 0 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.2512 0.3526
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.2185 0.3066
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.2185 0.2185
Schistosoma mansoni lipoxygenase 0.0055 0.2175 0.3052
Plasmodium vivax multidomain scavenger receptor, putative 0.002 0 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.2512 0.5
Schistosoma mansoni thyroid hormone receptor 0.0136 0.7125 1
Toxoplasma gondii aldehyde dehydrogenase 0.0061 0.2512 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.2185 0.3358
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.2512 0.3526
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0061 0.2512 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.2185 0.2185
Schistosoma mansoni thyroid hormone receptor 0.0136 0.7125 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.2512 0.5
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0055 0.2175 0.3052
Onchocerca volvulus 0.0182 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.4668 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 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) 20.5962 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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.
 
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

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.