Detailed information for compound 236872
Basic information
Technical information
- TDR Targets ID: 236872
- Name: 5-chloro-N-[1-[(5-methyl-1H-1,2,4-triazol-3-y l)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-1H- indole-2-carboxamide
- MW: 434.878 | Formula: C22H19ClN6O2
-
H donors: 3
H acceptors: 4
LogP: 3.44
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: Clc1ccc2c(c1)cc([nH]2)C(=O)NC1Cc2ccccc2N(C1=O)Cc1[nH]nc(n1)C
- InChi: 1S/C22H19ClN6O2/c1-12-24-20(28-27-12)11-29-19-5-3-2-4-13(19)9-18(22(29)31)26-21(30)17-10-14-8-15(23)6-7-16(14)25-17/h2-8,10,18,25H,9,11H2,1H3,(H,26,30)(H,24,27,28)
- InChiKey: IUQPIQITRCMSQR-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 5-chloro-N-[2-keto-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,4-dihydroquinolin-3-yl]-1H-indole-2-carboxamide
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | phosphorylase, glycogen, liver | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
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 |
|---|---|---|---|---|
| Brugia malayi | Dihydrofolate reductase | 0.1297 | 1 | 1 |
| Echinococcus multilocularis | glycogen phosphorylase | 0.013 | 0.0761 | 0.0761 |
| Schistosoma mansoni | camp/cgmp cyclic nucleotide phosphodiesterase | 0.0037 | 0.0019 | 0.0019 |
| Schistosoma mansoni | glycogen phosphorylase | 0.0056 | 0.0175 | 0.0175 |
| Mycobacterium ulcerans | dihydrofolate reductase DfrA | 0.1297 | 1 | 1 |
| Leishmania major | dihydrofolate reductase-thymidylate synthase | 0.0496 | 0.3656 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0289 | 0.2018 | 0.2018 |
| Loa Loa (eye worm) | hypothetical protein | 0.0037 | 0.0019 | 0.0019 |
| Brugia malayi | Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative | 0.0326 | 0.2308 | 0.2294 |
| Echinococcus multilocularis | glycogen phosphorylase | 0.013 | 0.0761 | 0.0761 |
| Echinococcus granulosus | glycogen phosphorylase | 0.013 | 0.0761 | 0.0761 |
| Trichomonas vaginalis | glycogen phosphorylase, putative | 0.013 | 0.0761 | 1 |
| Echinococcus multilocularis | dual 3',5' cyclic AMP and GMP phosphodiesterase | 0.0037 | 0.0019 | 0.0019 |
| Mycobacterium tuberculosis | Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) | 0.1297 | 1 | 1 |
| Echinococcus granulosus | cAMP and cAMP inhibited cGMP 3'5' cyclic | 0.0326 | 0.2308 | 0.2308 |
| Echinococcus granulosus | Glycosyl transferase family 35 | 0.013 | 0.0761 | 0.0761 |
| Toxoplasma gondii | bifunctional dihydrofolate reductase-thymidylate synthase | 0.0496 | 0.3656 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0316 | 0.2227 | 0.2227 |
| Plasmodium vivax | bifunctional dihydrofolate reductase-thymidylate synthase, putative | 0.0496 | 0.3656 | 0.5 |
| Echinococcus granulosus | dihydrofolate reductase | 0.1297 | 1 | 1 |
| Loa Loa (eye worm) | glycogen phosphorylase | 0.013 | 0.0761 | 0.0761 |
| Schistosoma mansoni | dihydrofolate reductase | 0.1297 | 1 | 1 |
| Giardia lamblia | Glycogen phosphorylase | 0.013 | 0.0761 | 0.5 |
| Echinococcus multilocularis | Glycosyl transferase, family 35 | 0.013 | 0.0761 | 0.0761 |
| Echinococcus granulosus | glycogen phosphorylase | 0.013 | 0.0761 | 0.0761 |
| Chlamydia trachomatis | dihydrofolate reductase | 0.1297 | 1 | 1 |
| Schistosoma mansoni | cgmp-dependent 35-cyclic phosphodiesterase | 0.0037 | 0.0019 | 0.0019 |
| Entamoeba histolytica | glycogen phosphorylase, putative | 0.013 | 0.0761 | 1 |
| Entamoeba histolytica | glycogen phosphorylase, putative | 0.013 | 0.0761 | 1 |
| Echinococcus granulosus | dual 3'5' cyclic AMP and GMP phosphodiesterase | 0.0037 | 0.0019 | 0.0019 |
| Brugia malayi | carbohydrate phosphorylase | 0.013 | 0.0761 | 0.0744 |
| Trypanosoma cruzi | dihydrofolate reductase-thymidylate synthase | 0.0496 | 0.3656 | 1 |
| Mycobacterium leprae | DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) | 0.1297 | 1 | 0.5 |
| Trichomonas vaginalis | glycogen phosphorylase, putative | 0.013 | 0.0761 | 1 |
| Loa Loa (eye worm) | TK/KIN16 protein kinase | 0.0037 | 0.0019 | 0.0019 |
| Echinococcus multilocularis | cAMP and cAMP inhibited cGMP 3',5' cyclic | 0.0326 | 0.2308 | 0.2308 |
| Trypanosoma brucei | dihydrofolate reductase-thymidylate synthase | 0.0496 | 0.3656 | 1 |
| Plasmodium falciparum | bifunctional dihydrofolate reductase-thymidylate synthase | 0.0496 | 0.3656 | 0.5 |
| Schistosoma mansoni | glycogen phosphorylase | 0.013 | 0.0761 | 0.0761 |
| Echinococcus multilocularis | dihydrofolate reductase | 0.1297 | 1 | 1 |
| Loa Loa (eye worm) | dihydrofolate reductase | 0.1297 | 1 | 1 |
| Onchocerca volvulus | Glycogen phosphorylase homolog | 0.013 | 0.0761 | 0.5 |
| Schistosoma mansoni | glycogen phosphorylase | 0.013 | 0.0761 | 0.0761 |
| Brugia malayi | 3'5'-cyclic nucleotide phosphodiesterase family protein | 0.0037 | 0.0019 | 0.0001 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| EC50 (functional) | = 1.2 uM | Inhibition of glucose production in glucagon-stimulated glycogenolysis in primary rat hepatocytes | ChEMBL. | 14643331 |
| IC50 (binding) | = 140 nM | Inhibitory concentration against recombinant human liver glycogen phosphorylase a (HLGPa) | ChEMBL. | 14643331 |
| IC50 (binding) | = 140 nM | Inhibitory concentration against recombinant human liver glycogen phosphorylase a (HLGPa) | ChEMBL. | 14643331 |
| IC50 (binding) | = 140 nM | Inhibition of human liver glycogen phosphorylase 1a assessed as release of phosphate from glucose-1- phosphate after 20 mins | ChEMBL. | 21788139 |
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: CHEMBL136241
- PubChem: 10342899
Bibliographic References
2 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.