Detailed information for compound 1876756
Basic information
Technical information
- Name: Unnamed compound
- MW: 277.273 | Formula: C14H15NO5
-
H donors: 1
H acceptors: 2
LogP: 2.15
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: COc1cccc(c1)/N=C/C1=C(O)OC(OC1=O)(C)C
- InChi: 1S/C14H15NO5/c1-14(2)19-12(16)11(13(17)20-14)8-15-9-5-4-6-10(7-9)18-3/h4-8,16H,1-3H3/b15-8+
- InChiKey: HJHANUGWSSSVNC-OVCLIPMQSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | TAR DNA binding protein | Starlite/ChEMBL | No references |
| Homo sapiens | GNAS complex locus | Starlite/ChEMBL | No references |
| Homo sapiens | hydroxysteroid (17-beta) dehydrogenase 10 | Starlite/ChEMBL | No references |
| Homo sapiens | glycoprotein hormones, alpha polypeptide | Starlite/ChEMBL | No references |
| Homo sapiens | aldehyde dehydrogenase 1 family, member A1 | 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 |
|---|---|---|---|---|---|
| Schistosoma mansoni | GTP-binding protein alpha subunit gna | GNAS complex locus | 394 aa | 450 aa | 28.7 % |
| Toxoplasma gondii | intraflagellar transport protein 172, putative | glycoprotein hormones, alpha polypeptide | 116 aa | 94 aa | 26.6 % |
| Mycobacterium tuberculosis | Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 | aldehyde dehydrogenase 1 family, member A1 | 501 aa | 456 aa | 33.3 % |
| Plasmodium falciparum | 3-oxoacyl-[acyl-carrier-protein] reductase | hydroxysteroid (17-beta) dehydrogenase 10 | 252 aa | 251 aa | 24.7 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Echinococcus granulosus | tar DNA binding protein | 0.0076 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Mycobacterium tuberculosis | Probable aldehyde dehydrogenase | 0.0073 | 0.8508 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 0.8508 | 0.8508 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0076 | 1 | 1 |
| Brugia malayi | 3-hydroxyacyl-CoA dehydrogenase type II | 0.0069 | 0.6604 | 0.6604 |
| Schistosoma mansoni | 3-hydroxyacyl-CoA dehydrogenase | 0.0069 | 0.6604 | 0.6604 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.8508 | 1 |
| Echinococcus granulosus | 3 hydroxyacyl coenzyme A dehydrogenase type 2 | 0.0069 | 0.6604 | 0.6604 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.8508 | 1 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0076 | 1 | 1 |
| Toxoplasma gondii | aldehyde dehydrogenase | 0.0073 | 0.8508 | 0.5 |
| Loa Loa (eye worm) | RNA binding protein | 0.0076 | 1 | 1 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0076 | 1 | 1 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0076 | 1 | 1 |
| Loa Loa (eye worm) | 3-hydroxyacyl-CoA dehydrogenase type II | 0.0065 | 0.441 | 0.441 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Echinococcus multilocularis | aldehyde dehydrogenase, mitochondrial | 0.0073 | 0.8508 | 0.8508 |
| Echinococcus granulosus | aldehyde dehydrogenase mitochondrial | 0.0073 | 0.8508 | 0.8508 |
| Leishmania major | aldehyde dehydrogenase, mitochondrial precursor | 0.0073 | 0.8508 | 1 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 0.8508 | 0.8508 |
| Brugia malayi | TAR-binding protein | 0.0076 | 1 | 1 |
| Echinococcus multilocularis | 3 hydroxyacyl coenzyme A dehydrogenase type 2 | 0.0069 | 0.6604 | 0.6604 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.8508 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | 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) | = 10 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] | ChEMBL. | No reference |
| Potency (functional) | 11.2202 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) | 11.2202 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 19.9526 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 28.1838 um | PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] | ChEMBL. | No reference |
| Potency (functional) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)] | ChEMBL. | No reference |
| Potency (functional) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 31.6228 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 37.933 uM | PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] | ChEMBL. | No reference |
| Potency (functional) | 79.4328 uM | PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] | 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: CHEMBL3196375
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.