Detailed information for compound 1737626
Basic information
Technical information
- Name: Unnamed compound
- MW: 351.833 | Formula: C19H18ClN5
-
H donors: 1
H acceptors: 3
LogP: 3.96
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: CCNCc1ccc2c(c1)n1c(nnc1c(n2)C)c1ccccc1Cl
- InChi: 1S/C19H18ClN5/c1-3-21-11-13-8-9-16-17(10-13)25-18(12(2)22-16)23-24-19(25)14-6-4-5-7-15(14)20/h4-10,21H,3,11H2,1-2H3
- InChiKey: PMOYHZUHMRBKJN-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 | phosphodiesterase 2A, cGMP-stimulated | Starlite/ChEMBL | References |
| Rattus norvegicus | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0606 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0606 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0606 | 1 | 1 |
| Brugia malayi | glutamate-cysteine ligase modifier subunit | 0.0176 | 0.1704 | 0.0325 |
| Plasmodium vivax | oxidoreductase, aldo/keto reductase domain containing protein | 0.0176 | 0.1704 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0297 | 0.4053 | 0.3065 |
| Entamoeba histolytica | aldose reductase, putative | 0.0606 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.0606 | 1 | 1 |
| Trypanosoma brucei | prostaglandin f synthase | 0.0606 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase | 0.0606 | 1 | 1 |
| Echinococcus granulosus | aldehyde reductase | 0.0431 | 0.6617 | 0.5922 |
| Loa Loa (eye worm) | glutamate-cysteine ligase modifier subunit | 0.0176 | 0.1704 | 0.0325 |
| Loa Loa (eye worm) | hypothetical protein | 0.0256 | 0.3261 | 0.2142 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0606 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0606 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.0606 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0606 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0606 | 1 | 1 |
| Onchocerca volvulus | 0.0606 | 1 | 1 | |
| Loa Loa (eye worm) | oxidoreductase | 0.0606 | 1 | 1 |
| Mycobacterium tuberculosis | Conserved protein | 0.0176 | 0.1704 | 0.1704 |
| Schistosoma mansoni | aldo-keto reductase | 0.0606 | 1 | 1 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0606 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0606 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0606 | 1 | 1 |
| Schistosoma mansoni | potassium channel beta | 0.0176 | 0.1704 | 0.0325 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0606 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0606 | 1 | 1 |
| Plasmodium vivax | aldehyde reductase, putative | 0.0176 | 0.1704 | 0.5 |
| Onchocerca volvulus | 0.0606 | 1 | 1 | |
| Brugia malayi | Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative | 0.0313 | 0.4358 | 0.3421 |
| Leishmania major | aldo-keto reductase-like protein | 0.0606 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0606 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0176 | 0.1704 | 0.1442 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0606 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0606 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0606 | 1 | 1 |
| Mycobacterium ulcerans | oxidoreductase | 0.0606 | 1 | 1 |
| Trypanosoma brucei | aldo-keto reductase, putative | 0.0606 | 1 | 1 |
| Leishmania major | prostaglandin f2-alpha synthase/D-arabinose dehydrogenase | 0.0606 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0606 | 1 | 1 |
| Echinococcus multilocularis | cAMP and cAMP inhibited cGMP 3',5' cyclic | 0.0313 | 0.4358 | 0.32 |
| Brugia malayi | NADH-dependent xylose reductase | 0.0176 | 0.1704 | 0.0325 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0606 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0606 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0606 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0606 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase | 0.0606 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0606 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0606 | 1 | 1 |
| Echinococcus granulosus | hypothetical protein | 0.0606 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0606 | 1 | 1 |
| Trypanosoma cruzi | aldo-keto reductase | 0.0606 | 1 | 1 |
| Toxoplasma gondii | aldose reductase, putative | 0.0606 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0606 | 1 | 1 |
| Trichomonas vaginalis | alcohol dehydrogenase, putative | 0.0176 | 0.1704 | 0.1442 |
| Loa Loa (eye worm) | oxidoreductase | 0.0606 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.0606 | 1 | 1 |
| Echinococcus granulosus | cAMP and cAMP inhibited cGMP 3'5' cyclic | 0.0313 | 0.4358 | 0.32 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0606 | 1 | 1 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0606 | 1 | 1 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0606 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0606 | 1 | 1 |
| Plasmodium falciparum | aldehyde reductase, putative | 0.0176 | 0.1704 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0176 | 0.1704 | 0.1442 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0606 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.0606 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0176 | 0.1704 | 0.1442 |
| Leishmania major | aldehyde reductase, putative,oxidoreductase, putative | 0.0606 | 1 | 1 |
| Onchocerca volvulus | 0.0606 | 1 | 1 | |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0176 | 0.1704 | 0.1442 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0606 | 1 | 1 |
| Onchocerca volvulus | 0.0606 | 1 | 1 | |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0606 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0606 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0606 | 1 | 1 |
| Onchocerca volvulus | 0.0606 | 1 | 1 | |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0606 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0606 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0606 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.0606 | 1 | 1 |
| Mycobacterium tuberculosis | Probable oxidoreductase | 0.0606 | 1 | 1 |
| Onchocerca volvulus | 0.0606 | 1 | 1 | |
| Mycobacterium leprae | Conserved hypothetical protein | 0.0431 | 0.6617 | 0.5922 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0606 | 1 | 1 |
| Mycobacterium leprae | PROBABLE OXIDOREDUCTASE | 0.0606 | 1 | 1 |
| Schistosoma mansoni | pol-related | 0.0606 | 1 | 1 |
| Leishmania major | prostaglandin f synthase, putative | 0.0606 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0606 | 1 | 1 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0606 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0606 | 1 | 1 |
| Echinococcus multilocularis | aldehyde reductase | 0.0431 | 0.6617 | 0.5922 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0606 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0606 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0606 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase | 0.0606 | 1 | 1 |
| Giardia lamblia | Aldose reductase | 0.0606 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0606 | 1 | 1 |
| Trypanosoma cruzi | aldo/keto reductase, putative | 0.0606 | 1 | 1 |
| Giardia lamblia | Aldose reductase | 0.0606 | 1 | 0.5 |
| Plasmodium falciparum | aldo-keto reductase, putative | 0.0176 | 0.1704 | 0.5 |
| Mycobacterium ulcerans | hypothetical protein | 0.0176 | 0.1704 | 0.1704 |
| Schistosoma mansoni | aldo-keto reductase | 0.0606 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.0606 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 24 nM | Inhibition of human recombinant PDE2A expressed in Sf9 cells by scintillation proximity assay | ChEMBL. | 23260348 |
| IC50 (binding) | = 47 nM | Inhibition of rat PDE10A expressed in Sf9 cells by scintillation proximity assay | ChEMBL. | 23260348 |
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: CHEMBL2313232
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.