Detailed information for compound 1539020
Basic information
Technical information
- TDR Targets ID: 1539020
- Name: [2-oxo-2-(4-phenylphenyl)ethyl] 2-[(2-chloroa cetyl)amino]-3-phenylpropanoate
- MW: 435.899 | Formula: C25H22ClNO4
-
H donors: 1
H acceptors: 3
LogP: 5.11
Rotable bonds: 11
Rule of 5 violations (Lipinski): 1 - SMILES: ClCC(=O)NC(C(=O)OCC(=O)c1ccc(cc1)c1ccccc1)Cc1ccccc1
- InChi: 1S/C25H22ClNO4/c26-16-24(29)27-22(15-18-7-3-1-4-8-18)25(30)31-17-23(28)21-13-11-20(12-14-21)19-9-5-2-6-10-19/h1-14,22H,15-17H2,(H,27,29)
- InChiKey: RMLKBXRDYWVPFP-UHFFFAOYSA-N
Network
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Synonyms
- [2-oxo-2-(4-phenylphenyl)ethyl] 2-[(2-chloroacetyl)amino]-3-phenyl-propanoate
- 2-[(2-chloro-1-oxoethyl)amino]-3-phenylpropanoic acid [2-oxo-2-(4-phenylphenyl)ethyl] ester
- 2-[(2-chloroacetyl)amino]-3-phenyl-propionic acid [2-keto-2-(4-phenylphenyl)ethyl] ester
- [2-oxo-2-(4-phenylphenyl)ethyl] 2-(2-chloroethanoylamino)-3-phenyl-propanoate
- NSC117592
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | glucagon-like peptide 1 receptor | Starlite/ChEMBL | No references |
| Homo sapiens | GNAS complex locus | Starlite/ChEMBL | No references |
| Homo sapiens | polymerase (DNA directed), eta | Starlite/ChEMBL | No references |
| Homo sapiens | glycoprotein hormones, alpha polypeptide | Starlite/ChEMBL | No references |
| Homo sapiens | ataxin 2 | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Toxoplasma gondii | intraflagellar transport protein 172, putative | glycoprotein hormones, alpha polypeptide | 116 aa | 94 aa | 26.6 % |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | glucagon-like peptide 1 receptor | 463 aa | 388 aa | 25.8 % |
| 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 |
|---|---|---|---|---|
| Mycobacterium ulcerans | DNA polymerase IV | 0.0023 | 0.0901 | 0.5 |
| Brugia malayi | ImpB/MucB/SamB family protein | 0.0023 | 0.0901 | 0.0901 |
| Trichomonas vaginalis | DNA polymerase eta, putative | 0.0023 | 0.0901 | 0.5 |
| Leishmania major | hypothetical protein, conserved | 0.003 | 0.266 | 0.2319 |
| Toxoplasma gondii | ImpB/MucB/SamB family protein | 0.0038 | 0.4524 | 1 |
| Trypanosoma cruzi | DNA polymerase eta, putative | 0.0038 | 0.4524 | 0.4775 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.8776 | 1 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.8776 | 1 |
| Trypanosoma cruzi | DNA polymerase eta, putative | 0.0054 | 0.8487 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 1 | 1 |
| Trichomonas vaginalis | DNA polymerase IV / kappa, putative | 0.0023 | 0.0901 | 0.5 |
| Leishmania major | DNA polymerase eta, putative | 0.0038 | 0.4524 | 0.4775 |
| Trypanosoma brucei | PAB1-binding protein , putative | 0.003 | 0.266 | 0.2319 |
| Plasmodium vivax | ataxin-2 like protein, putative | 0.003 | 0.266 | 0.5 |
| Brugia malayi | GTP-binding regulatory protein Gs alpha-S chain, putative | 0.0055 | 0.8776 | 0.8776 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.003 | 0.266 | 0.5 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 1 | 1 |
| Mycobacterium ulcerans | DNA polymerase IV | 0.0023 | 0.0901 | 0.5 |
| Echinococcus multilocularis | dna polymerase eta | 0.0054 | 0.8487 | 0.9633 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.8776 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.003 | 0.266 | 0.1934 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0041 | 0.5303 | 0.5303 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.8776 | 1 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 1 | 1 |
| Trypanosoma brucei | DNA polymerase eta, putative | 0.0054 | 0.8487 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0041 | 0.5303 | 0.5589 |
| Trypanosoma cruzi | PAB1-binding protein , putative | 0.003 | 0.266 | 0.2319 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.003 | 0.266 | 0.5 |
| Echinococcus granulosus | dna polymerase eta | 0.0054 | 0.8487 | 0.9633 |
| Brugia malayi | ImpB/MucB/SamB family protein | 0.0054 | 0.8487 | 0.8487 |
| Entamoeba histolytica | deoxycytidyl transferase, putative | 0.0023 | 0.0901 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0041 | 0.5303 | 0.4837 |
| Leishmania major | DNA polymerase eta, putative | 0.0054 | 0.8487 | 1 |
| Mycobacterium tuberculosis | Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) | 0.0023 | 0.0901 | 0.5 |
| Mycobacterium tuberculosis | Conserved hypothetical protein | 0.0023 | 0.0901 | 0.5 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.8776 | 1 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.8776 | 1 |
| Trypanosoma cruzi | PAB1-binding protein , putative | 0.003 | 0.266 | 0.2319 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.8776 | 1 |
| Brugia malayi | hypothetical protein | 0.003 | 0.266 | 0.266 |
| Giardia lamblia | DINP protein human, muc B family | 0.0023 | 0.0901 | 0.5 |
| Schistosoma mansoni | DNA polymerase eta | 0.0054 | 0.8487 | 0.9633 |
| Loa Loa (eye worm) | hypothetical protein | 0.0054 | 0.8487 | 0.8338 |
| Loa Loa (eye worm) | GTP-binding regulatory protein Gs alpha-S chain | 0.0055 | 0.8776 | 0.8655 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 3.5481 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) | 5.0119 uM | PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 7.9433 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] | ChEMBL. | No reference |
| Potency (functional) | 11.2202 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 15.003 uM | PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 28.1838 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) | 35.4813 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 |
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.
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
- ChEMBL: CHEMBL1899637
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.