Detailed information for compound 1731377
Basic information
Technical information
- Name: Unnamed compound
- MW: 381.816 | Formula: C19H16ClN5O2
-
H donors: 3
H acceptors: 2
LogP: 2
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: COc1cc(cc2c1nc([nH]c2=O)C(c1ccc(cc1)Cl)N)c1c[nH]nc1
- InChi: 1S/C19H16ClN5O2/c1-27-15-7-11(12-8-22-23-9-12)6-14-17(15)24-18(25-19(14)26)16(21)10-2-4-13(20)5-3-10/h2-9,16H,21H2,1H3,(H,22,23)(H,24,25,26)
- InChiKey: MPBXAFKZGHQKPT-UHFFFAOYSA-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 | Rho-associated, coiled-coil containing protein kinase 2 | 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 |
|---|---|---|---|---|
| Onchocerca volvulus | 0.0176 | 0.054 | 1 | |
| Toxoplasma gondii | enoyl-acyl carrier reductase ENR | 0.1489 | 1 | 1 |
| Trypanosoma brucei | oxidoreductase-like protein | 0.0101 | 0 | 0.5 |
| Trypanosoma cruzi | beta-ketoacyl-ACP reductase | 0.0101 | 0 | 0.5 |
| Trypanosoma cruzi | oxidoreductase-like protein, putative | 0.0101 | 0 | 0.5 |
| Wolbachia endosymbiont of Brugia malayi | enoyl-ACP reductase | 0.1489 | 1 | 1 |
| Leishmania major | oxidoreductase-like protein | 0.0101 | 0 | 0.5 |
| Leishmania major | dehydrogenase/oxidoreductase-like protein | 0.0101 | 0 | 0.5 |
| Leishmania major | dehydrogenase/oxidoreductase-like protein | 0.0101 | 0 | 0.5 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0176 | 0.054 | 1 |
| Leishmania major | 3-oxoacyl-ACP reductase, putative | 0.0101 | 0 | 0.5 |
| Trypanosoma cruzi | beta-ketoacyl-ACP reductase | 0.0101 | 0 | 0.5 |
| Mycobacterium ulcerans | enoyl-(acyl carrier protein) reductase | 0.1489 | 1 | 1 |
| Echinococcus granulosus | rho-associated protein kinase 1 | 0.0176 | 0.054 | 1 |
| Plasmodium vivax | enoyl-acyl carrier protein reductase | 0.1489 | 1 | 1 |
| Mycobacterium leprae | NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) | 0.1489 | 1 | 1 |
| Brugia malayi | Protein kinase domain containing protein | 0.0546 | 0.3209 | 1 |
| Mycobacterium tuberculosis | NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) | 0.1489 | 1 | 1 |
| Trypanosoma brucei | beta-ketoacyl-ACP reductase | 0.0101 | 0 | 0.5 |
| Onchocerca volvulus | 0.0175 | 0.0538 | 0.9951 | |
| Echinococcus multilocularis | rho associated protein kinase | 0.0176 | 0.054 | 1 |
| Entamoeba histolytica | 3-oxoacyl-(acyl-carrier protein) reductase, putative | 0.0101 | 0 | 0.5 |
| Plasmodium falciparum | enoyl-acyl carrier reductase | 0.1489 | 1 | 1 |
| Trypanosoma brucei | pteridine reductase 1 | 0.0101 | 0 | 0.5 |
| Leishmania major | pteridine reductase 1 | 0.0101 | 0 | 0.5 |
| Trichomonas vaginalis | hypothetical protein | 0.1489 | 1 | 0.5 |
| Loa Loa (eye worm) | AGC/DMPK/ROCK protein kinase | 0.0546 | 0.3209 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 9 nM | Inhibition of human recombinant 6-His-tagged ROCK2 expressed in baculovirus-infected Sf9 cells using LCB-AKRRRLSSLRA-NH2 as substrate after 25 mins by TR-FRET assay | ChEMBL. | 23416002 |
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: CHEMBL2333895
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.