Detailed information for compound 1377059
Basic information
Technical information
- TDR Targets ID: 1377059
- Name: N-[2-(cyclopentylamino)-1-(2-methylphenyl)-2- oxoethyl]-N-(4-methoxyphenyl)-N'-(5-methyl-1, 2-oxazol-3-yl)but-2-enediamide
- MW: 516.588 | Formula: C29H32N4O5
-
H donors: 2
H acceptors: 4
LogP: 4.18
Rotable bonds: 12
Rule of 5 violations (Lipinski): 2 - SMILES: COc1ccc(cc1)N(C(c1ccccc1C)C(=O)NC1CCCC1)C(=O)/C=C/C(=O)Nc1noc(c1)C
- InChi: 1S/C29H32N4O5/c1-19-8-4-7-11-24(19)28(29(36)30-21-9-5-6-10-21)33(22-12-14-23(37-3)15-13-22)27(35)17-16-26(34)31-25-18-20(2)38-32-25/h4,7-8,11-18,21,28H,5-6,9-10H2,1-3H3,(H,30,36)(H,31,32,34)/b17-16+
- InChiKey: CWRNZYKQCZCAHL-WUKNDPDISA-N
Network
Hover on a compound node to display the structore
Synonyms
- (E)-N-[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-N'-(5-methyl-1,2-oxazol-3-yl)but-2-enediamide
- (E)-N-[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxo-ethyl]-N-(4-methoxyphenyl)-N'-(5-methylisoxazol-3-yl)but-2-enediamide
- N-[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxo-ethyl]-N-(4-methoxyphenyl)-N'-(5-methylisoxazol-3-yl)but-2-enediamide
- (E)-N-[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-N'-(5-methyl-3-isoxazolyl)but-2-enediamide
- N-[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-N'-(5-methyl-3-isoxazolyl)but-2-enediamide
- (E)-N-[2-(cyclopentylamino)-2-keto-1-(2-methylphenyl)ethyl]-N-(4-methoxyphenyl)-N'-(5-methylisoxazol-3-yl)but-2-enediamide
- N-[2-(cyclopentylamino)-2-keto-1-(2-methylphenyl)ethyl]-N-(4-methoxyphenyl)-N'-(5-methylisoxazol-3-yl)but-2-enediamide
- (E)-N-[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxo-ethyl]-N-(4-methoxyphenyl)-N'-(5-methyl-1,2-oxazol-3-yl)but-2-enediamide
- N-[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxo-ethyl]-N-(4-methoxyphenyl)-N'-(5-methyl-1,2-oxazol-3-yl)but-2-enediamide
- But-2-enedioic acid (cyclopentylcarbamoyl-o-tolyl-methyl)-(4-methoxy-phenyl)-amide (5-methyl-isoxazol-3-yl)-amide
- MLS000555308
- SMR000173165
- ASN 05572068
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | GNAS complex locus | Starlite/ChEMBL | No references |
| Homo sapiens | nuclear factor, erythroid 2-like 2 | Starlite/ChEMBL | No references |
| Homo sapiens | isocitrate dehydrogenase 1 (NADP+), soluble | Starlite/ChEMBL | No references |
| Homo sapiens | ataxin 2 | Starlite/ChEMBL | No references |
| Homo sapiens | glucagon-like peptide 1 receptor | 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 |
|---|---|---|---|---|---|
| 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 |
|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 1 | 1 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.8794 | 1 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.003 | 0.2768 | 1 |
| Echinococcus multilocularis | isocitrate dehydrogenase | 0.0019 | 0.0008 | 0.0009 |
| Schistosoma mansoni | hypothetical protein | 0.0041 | 0.5371 | 0.6108 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.5929 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.0043 | 0.5929 | 0.6742 |
| Plasmodium vivax | ataxin-2 like protein, putative | 0.003 | 0.2768 | 1 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.8794 | 1 |
| Trypanosoma cruzi | PAB1-binding protein , putative | 0.003 | 0.2768 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.5929 | 0.5 |
| Mycobacterium tuberculosis | Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) | 0.0019 | 0.0008 | 0.5 |
| Leishmania major | hypothetical protein, conserved | 0.003 | 0.2768 | 1 |
| Brugia malayi | GTP-binding regulatory protein Gs alpha-S chain, putative | 0.0055 | 0.8794 | 0.8794 |
| Echinococcus multilocularis | NADP dependent isocitrate dehydrogenase | 0.0019 | 0.0008 | 0.0009 |
| Loa Loa (eye worm) | hypothetical protein | 0.003 | 0.2768 | 0.2768 |
| Brugia malayi | isocitrate dehydrogenase | 0.0019 | 0.0008 | 0.0008 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0041 | 0.5371 | 0.5371 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 1 | 1 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.003 | 0.2768 | 1 |
| Trypanosoma brucei | PAB1-binding protein , putative | 0.003 | 0.2768 | 1 |
| Schistosoma mansoni | transcription factor LCR-F1 | 0.0043 | 0.5929 | 0.6742 |
| Loa Loa (eye worm) | GTP-binding regulatory protein Gs alpha-S chain | 0.0055 | 0.8794 | 0.8794 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 1 | 1 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.8794 | 1 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.8794 | 1 |
| Echinococcus multilocularis | NADP dependent isocitrate dehydrogenase | 0.0019 | 0.0008 | 0.0009 |
| Brugia malayi | hypothetical protein | 0.003 | 0.2768 | 0.2768 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.5929 | 0.5 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.8794 | 1 |
| Echinococcus granulosus | NADP dependent isocitrate dehydrogenase | 0.0019 | 0.0008 | 0.0009 |
| Brugia malayi | Isocitrate dehydrogenase | 0.0019 | 0.0008 | 0.0008 |
| Echinococcus multilocularis | NADP dependent isocitrate dehydrogenase | 0.0019 | 0.0008 | 0.0009 |
| Brugia malayi | hypothetical protein | 0.002 | 0.0147 | 0.0147 |
| Loa Loa (eye worm) | hypothetical protein | 0.0041 | 0.5371 | 0.5371 |
| Loa Loa (eye worm) | isocitrate dehydrogenase | 0.0019 | 0.0008 | 0.0008 |
| Echinococcus granulosus | Basic leucine zipper bZIP transcription | 0.0043 | 0.5929 | 0.6742 |
| Echinococcus multilocularis | Basic leucine zipper (bZIP) transcription | 0.0043 | 0.5929 | 0.6742 |
| Brugia malayi | hypothetical protein | 0.0043 | 0.5929 | 0.5929 |
| Toxoplasma gondii | LsmAD domain-containing protein | 0.003 | 0.2768 | 1 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.8794 | 1 |
| Trypanosoma cruzi | PAB1-binding protein , putative | 0.003 | 0.2768 | 1 |
| Schistosoma mansoni | NADP-specific isocitrate dehydrogenase | 0.0019 | 0.0008 | 0.0009 |
| Echinococcus multilocularis | isocitrate dehydrogenase 2 (NADP+) | 0.0019 | 0.0008 | 0.0009 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.5929 | 0.5 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.8794 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 2.2387 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) | 7.9433 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 8.9125 uM | PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 9.285 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) | 16.3601 uM | PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 18.3564 uM | PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] | ChEMBL. | No reference |
| Potency (functional) | 25.929 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) | 29.0929 uM | PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 32.6427 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) | 35.4813 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 mutant isocitrate dehydrogenase 1 (IDH1): Confirmation of Cherrypicks. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 52.1194 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of mutant isocitrate dehydrogenase 1 (IDH1): qHTS. (Class of assay: confirmatory) | 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.
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: CHEMBL1510071
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.