Detailed information for compound 1440248

Basic information

Technical information
  • TDR Targets ID: 1440248
  • Name: [2-[(2,6-diethylphenyl)amino]-2-oxoethyl] 1-( 4-chlorophenyl)cyclopentane-1-carboxylate
  • MW: 413.937 | Formula: C24H28ClNO3
  • H donors: 1 H acceptors: 2 LogP: 6.26 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1cccc(c1NC(=O)COC(=O)C1(CCCC1)c1ccc(cc1)Cl)CC
  • InChi: 1S/C24H28ClNO3/c1-3-17-8-7-9-18(4-2)22(17)26-21(27)16-29-23(28)24(14-5-6-15-24)19-10-12-20(25)13-11-19/h7-13H,3-6,14-16H2,1-2H3,(H,26,27)
  • InChiKey: NVLRKJKPLTVAJH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[(2,6-diethylphenyl)amino]-2-oxo-ethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
  • 1-(4-chlorophenyl)-1-cyclopentanecarboxylic acid [2-[(2,6-diethylphenyl)amino]-2-oxoethyl] ester
  • 1-(4-chlorophenyl)cyclopentane-1-carboxylic acid [2-[(2,6-diethylphenyl)amino]-2-keto-ethyl] ester
  • SMR000263688
  • ZINC03235851
  • Oprea1_760634
  • T0506-0784
  • MLS000402369

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Aberrant vpr protein Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens v-ets avian erythroblastosis virus E26 oncogene homolog Starlite/ChEMBL No references
Homo sapiens thyroid hormone receptor, beta Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni ets-related Get druggable targets OG5_131947 All targets in OG5_131947
Brugia malayi Fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum ko:K09435 transcriptional regulator ERG, putative Get druggable targets OG5_131947 All targets in OG5_131947
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Loa Loa (eye worm) fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947
Schistosoma japonicum ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni hypothetical protein Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum expressed protein Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis thyroid hormone receptor alpha Get druggable targets OG5_134830 All targets in OG5_134830
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi photoreceptor-specific nuclear receptor thyroid hormone receptor, beta 461 aa 414 aa 24.6 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni thyroid hormone receptor 0.0164 0.3251 0.3251
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.2929 0.841
Loa Loa (eye worm) hypothetical protein 0.0075 0.0888 0.1498
Schistosoma mansoni gabp alpha 0.0087 0.1223 0.1223
Loa Loa (eye worm) fli-1 protein 0.0265 0.5926 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0503 0.0849
Brugia malayi Ets-domain containing protein 0.0087 0.1223 0.2064
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.2929 1
Schistosoma mansoni hypothetical protein 0.0152 0.2929 0.2929
Trypanosoma brucei RNA helicase, putative 0.042 1 0.5
Schistosoma mansoni ets-related 0.0265 0.5926 0.5926
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0503 0.0849
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0503 0.0849
Schistosoma mansoni thyroid hormone receptor 0.0164 0.3251 0.3251
Echinococcus multilocularis thyroid hormone receptor alpha 0.0164 0.3251 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0503 0.0849
Brugia malayi Fli-1 protein 0.0265 0.5926 1
Brugia malayi Ets-domain containing protein 0.0087 0.1223 0.2064
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0087 0.1223 0.2064

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.4125 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 2.2387 um PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.6535 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Small Molecule Inhibitors of the ERG Ets/DNA interaction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.5113 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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.

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