Detailed information for compound 1234355

Basic information

Technical information
  • TDR Targets ID: 1234355
  • Name: [2-oxo-2-[(4-propan-2-ylphenyl)amino]ethyl] 2 -cyclopentylacetate
  • MW: 303.396 | Formula: C18H25NO3
  • H donors: 1 H acceptors: 2 LogP: 4.28 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(c1ccc(cc1)NC(=O)COC(=O)CC1CCCC1)C
  • InChi: 1S/C18H25NO3/c1-13(2)15-7-9-16(10-8-15)19-17(20)12-22-18(21)11-14-5-3-4-6-14/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,19,20)
  • InChiKey: DSEKDOKECMHUCU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [2-[(4-isopropylphenyl)amino]-2-oxo-ethyl] 2-cyclopentylacetate
  • 2-cyclopentylacetic acid [2-[(4-isopropylphenyl)amino]-2-oxoethyl] ester
  • 2-cyclopentylacetic acid [2-[(4-isopropylphenyl)amino]-2-keto-ethyl] ester
  • [2-oxo-2-[(4-propan-2-ylphenyl)amino]ethyl] 2-cyclopentylethanoate
  • T0506-5545
  • Oprea1_150577
  • ZINC03225081

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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
Echinococcus multilocularis inhibitor of apoptosis protein 0.1667 0.8134 0.8133
Trichomonas vaginalis set domain proteins, putative 0.0286 0.1252 0.5
Onchocerca volvulus 0.0286 0.1252 0.1533
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0102 0.0096
Brugia malayi RNA binding protein 0.0076 0.0208 0.0243
Trypanosoma cruzi Aph-1 protein, putative 0.0663 0.3128 0.5
Echinococcus multilocularis tumor protein p63 0.0408 0.186 0.1855
Brugia malayi gamma-secretase subunit aph-1 0.1701 0.83 1
Schistosoma mansoni hypothetical protein 0.0673 0.3179 0.3826
Echinococcus granulosus gamma secretase subunit aph 1 0.1701 0.83 0.83
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.1667 0.8134 0.8133
Loa Loa (eye worm) TAR-binding protein 0.0076 0.0208 0.0243
Loa Loa (eye worm) hypothetical protein 0.1667 0.8134 0.98
Schistosoma mansoni hypothetical protein 0.1667 0.8134 0.98
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.0208 0.0243
Brugia malayi hypothetical protein 0.0673 0.3179 0.3826
Echinococcus multilocularis apoptotic protease activating factor 1 0.0673 0.3179 0.3175
Schistosoma mansoni cellular tumor antigen P53 0.006 0.0125 0.0142
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0102 0.0096
Echinococcus multilocularis thymidine phosphorylase 0.2042 1 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0007 0.5
Echinococcus granulosus tumor protein p63 0.0408 0.186 0.186
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.1079 0.1293
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0102 0.0115
Loa Loa (eye worm) hypothetical protein 0.006 0.0125 0.0142
Loa Loa (eye worm) hypothetical protein 0.0673 0.3179 0.3826
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0102 0.0102
Onchocerca volvulus 0.1667 0.8134 1
Mycobacterium leprae Probable anthranilate phosphoribosyltransferase TrpD 0.0576 0.2698 0.5
Echinococcus granulosus inhibitor of apoptosis protein 0.1667 0.8134 0.8134
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0102 0.0115
Echinococcus multilocularis tar DNA binding protein 0.0076 0.0208 0.0202
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0102 0.0115
Echinococcus multilocularis gamma secretase subunit aph 1 0.1701 0.83 0.8298
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.1701 0.83 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0208 0.0243
Echinococcus granulosus apoptotic protease activating factor 1 0.0673 0.3179 0.3179
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) 0.2042 1 1
Mycobacterium ulcerans thymidine phosphorylase 0.2042 1 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0007 0.0007
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0208 0.0243
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0208 0.0243
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0102 0.0115
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0208 0.0243
Loa Loa (eye worm) RNA binding protein 0.0076 0.0208 0.0243
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.1667 0.8134 0.98
Trypanosoma brucei Aph-1 protein, putative 0.0663 0.3128 0.5
Schistosoma mansoni gamma-secretase subunit aph-1 0.1701 0.83 1
Echinococcus granulosus tar DNA binding protein 0.0076 0.0208 0.0208
Brugia malayi Pre-SET motif family protein 0.0251 0.1079 0.1293
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0102 0.0115
Onchocerca volvulus Deterin homolog 0.1667 0.8134 1
Trypanosoma cruzi Aph-1 protein, putative 0.0663 0.3128 0.5
Brugia malayi TAR-binding protein 0.0076 0.0208 0.0243
Schistosoma mansoni caspase-7 (C14 family) 0.0673 0.3179 0.3826
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.1667 0.8134 0.98
Echinococcus multilocularis caspase 2 0.0673 0.3179 0.3175
Loa Loa (eye worm) hypothetical protein 0.0673 0.3179 0.3826
Plasmodium vivax SET domain protein, putative 0.0036 0.0007 0.5
Onchocerca volvulus 0.0673 0.3179 0.3904
Schistosoma mansoni inhibitor of apoptosis protein 0.1667 0.8134 0.98
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0208 0.0243
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0102 0.0102
Loa Loa (eye worm) hypothetical protein 0.1667 0.8134 0.98
Onchocerca volvulus Cell death protein 3 homolog 0.0673 0.3179 0.3904
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.1667 0.8134 0.98
Echinococcus granulosus caspase 2 0.0673 0.3179 0.3179
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.0208 0.0243
Brugia malayi Cell death protein 3 precursor 0.0673 0.3179 0.3826
Echinococcus granulosus baculoviral IAP repeat containing protein 0.1667 0.8134 0.8134
Onchocerca volvulus 0.006 0.0125 0.0145

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.0119 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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.

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