Detailed information for compound 1282282
Basic information
Technical information
- TDR Targets ID: 1282282
- Name: (6-methyl-2-oxo-1H-quinolin-3-yl)methyl pyrid ine-2-carboxylate
- MW: 294.305 | Formula: C17H14N2O3
-
H donors: 1
H acceptors: 4
LogP: 3.14
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: Cc1ccc2c(c1)cc(c(n2)O)COC(=O)c1ccccn1
- InChi: 1S/C17H14N2O3/c1-11-5-6-14-12(8-11)9-13(16(20)19-14)10-22-17(21)15-4-2-3-7-18-15/h2-9H,10H2,1H3,(H,19,20)
- InChiKey: MINAPZSGIIZWQV-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 2-pyridinecarboxylic acid (6-methyl-2-oxo-1H-quinolin-3-yl)methyl ester
- picolinic acid (2-keto-6-methyl-1H-quinolin-3-yl)methyl ester
- MLS000041447
- SMR000046193
- ZINC01249703
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | aldehyde dehydrogenase 1 family, member A1 | Starlite/ChEMBL | No references |
| Homo sapiens | SMAD family member 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 |
|---|---|---|---|---|---|
| Brugia malayi | MH2 domain containing protein | SMAD family member 2 | 467 aa | 405 aa | 31.6 % |
| Mycobacterium tuberculosis | Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 | aldehyde dehydrogenase 1 family, member A1 | 501 aa | 456 aa | 33.3 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus multilocularis | Niemann Pick C1 protein | 0.1263 | 0.4098 | 0.4098 |
| Echinococcus granulosus | sterol regulatory element binding protein | 0.1263 | 0.4098 | 0.4098 |
| Loa Loa (eye worm) | transcription factor SMAD2 | 0.0144 | 0.0439 | 0.0439 |
| Trichomonas vaginalis | 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative | 0.1439 | 0.4674 | 1 |
| Brugia malayi | MH2 domain containing protein | 0.0144 | 0.0439 | 0.0439 |
| Trypanosoma brucei | 3-hydroxy-3-methylglutaryl-CoA reductase, putative | 0.3067 | 1 | 0.5 |
| Schistosoma mansoni | patched 1 | 0.1263 | 0.4098 | 0.4098 |
| Schistosoma mansoni | hydroxymethylglutaryl-CoA reductase (NADPH) | 0.3067 | 1 | 1 |
| Loa Loa (eye worm) | abnormal chemotaxis protein 14 | 0.1263 | 0.4098 | 0.4098 |
| Mycobacterium tuberculosis | Probable aldehyde dehydrogenase | 0.0073 | 0.0208 | 0.5 |
| Mycobacterium ulcerans | hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase | 0.3067 | 1 | 1 |
| Trichomonas vaginalis | 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative | 0.1439 | 0.4674 | 1 |
| Trypanosoma cruzi | 3-hydroxy-3-methylglutaryl-CoA reductase | 0.3067 | 1 | 0.5 |
| Echinococcus granulosus | aldehyde dehydrogenase mitochondrial | 0.0073 | 0.0208 | 0.0208 |
| Echinococcus granulosus | hydroxymethylglutaryl coenzyme A reductase | 0.3067 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.1263 | 0.4098 | 0.4098 |
| Echinococcus granulosus | Protein patched homolog 1 | 0.1263 | 0.4098 | 0.4098 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 0.0208 | 0.0208 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 0.0208 | 0.0208 |
| Toxoplasma gondii | aldehyde dehydrogenase | 0.0073 | 0.0208 | 0.5 |
| Giardia lamblia | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 0.1439 | 0.4674 | 0.5 |
| Trypanosoma cruzi | 3-hydroxy-3-methylglutaryl-CoA reductase, putative | 0.3067 | 1 | 0.5 |
| Brugia malayi | CHE-14 protein | 0.1263 | 0.4098 | 0.4098 |
| Schistosoma mansoni | niemann-pick C1 (NPC1) | 0.1263 | 0.4098 | 0.4098 |
| Echinococcus granulosus | Niemann Pick C1 protein | 0.1263 | 0.4098 | 0.4098 |
| Loa Loa (eye worm) | MH2 domain-containing protein | 0.0144 | 0.0439 | 0.0439 |
| Echinococcus multilocularis | aldehyde dehydrogenase, mitochondrial | 0.0073 | 0.0208 | 0.0208 |
| Echinococcus multilocularis | protein dispatched 1 | 0.1263 | 0.4098 | 0.4098 |
| Echinococcus multilocularis | sterol regulatory element binding protein | 0.1263 | 0.4098 | 0.4098 |
| Trichomonas vaginalis | 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative | 0.1439 | 0.4674 | 1 |
| Echinococcus multilocularis | hydroxymethylglutaryl coenzyme A reductase | 0.3067 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.3067 | 1 | 1 |
| Leishmania major | 3-hydroxy-3-methylglutaryl-CoA reductase | 0.3067 | 1 | 1 |
| Echinococcus multilocularis | protein patched | 0.1263 | 0.4098 | 0.4098 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 5.6234 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) | = 15.8489 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) | = 28.1838 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)] | 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: CHEMBL1380815
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.