Detailed information for compound 520953
Basic information
Technical information
- Name: Unnamed compound
- MW: 291.819 | Formula: C16H22ClN3
-
H donors: 1
H acceptors: 1
LogP: 3.03
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: CC(N(C1CCNCC1)Cc1cc(Cl)ccc1C#N)C
- InChi: 1S/C16H22ClN3/c1-12(2)20(16-5-7-19-8-6-16)11-14-9-15(17)4-3-13(14)10-18/h3-4,9,12,16,19H,5-8,11H2,1-2H3
- InChiKey: AGMDTTZXAPEAGG-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 | nitric oxide synthase 1 (neuronal) | Starlite/ChEMBL | References |
| Homo sapiens | nitric oxide synthase 2, inducible | Starlite/ChEMBL | References |
| Homo sapiens | nitric oxide synthase 3 (endothelial cell) | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
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 |
|---|---|---|---|---|
| Leishmania major | NADPH-cytochrome p450 reductase-like protein | 0.0091 | 0.1538 | 0.2107 |
| Mycobacterium tuberculosis | Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) | 0.0341 | 1 | 0.5 |
| Giardia lamblia | Hypothetical protein | 0.0081 | 0.1186 | 0.5 |
| Leishmania major | dihydrofolate reductase-thymidylate synthase | 0.013 | 0.2859 | 1 |
| Plasmodium vivax | bifunctional dihydrofolate reductase-thymidylate synthase, putative | 0.013 | 0.2859 | 1 |
| Echinococcus multilocularis | NADPH dependent diflavin oxidoreductase 1 | 0.0091 | 0.1538 | 0.1229 |
| Echinococcus granulosus | dihydrofolate reductase | 0.0341 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0091 | 0.1538 | 0.1229 |
| Loa Loa (eye worm) | FAD binding domain-containing protein | 0.0091 | 0.1538 | 0.1229 |
| Echinococcus multilocularis | dihydrofolate reductase | 0.0341 | 1 | 1 |
| Chlamydia trachomatis | dihydrofolate reductase | 0.0341 | 1 | 1 |
| Leishmania major | p450 reductase, putative | 0.0091 | 0.1538 | 0.2107 |
| Trichomonas vaginalis | sulfite reductase, putative | 0.0091 | 0.1538 | 1 |
| Mycobacterium leprae | DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) | 0.0341 | 1 | 0.5 |
| Plasmodium falciparum | bifunctional dihydrofolate reductase-thymidylate synthase | 0.013 | 0.2859 | 1 |
| Brugia malayi | FAD binding domain containing protein | 0.0091 | 0.1538 | 0.1229 |
| Schistosoma mansoni | 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase | 0.0056 | 0.0352 | 0.0352 |
| Plasmodium vivax | NADPH-cytochrome p450 reductase, putative | 0.0091 | 0.1538 | 0.2107 |
| Echinococcus multilocularis | NADPH cytochrome P450 reductase | 0.0091 | 0.1538 | 0.1229 |
| Mycobacterium ulcerans | dihydrofolate reductase DfrA | 0.0341 | 1 | 1 |
| Brugia malayi | flavodoxin family protein | 0.0091 | 0.1538 | 0.1229 |
| Echinococcus granulosus | NADPH cytochrome P450 reductase | 0.0091 | 0.1538 | 0.1229 |
| Echinococcus granulosus | NADPH dependent diflavin oxidoreductase 1 | 0.0091 | 0.1538 | 0.1229 |
| Trypanosoma brucei | dihydrofolate reductase-thymidylate synthase | 0.013 | 0.2859 | 1 |
| Schistosoma mansoni | cytochrome P450 reductase | 0.0091 | 0.1538 | 0.1538 |
| Toxoplasma gondii | bifunctional dihydrofolate reductase-thymidylate synthase | 0.013 | 0.2859 | 0.5 |
| Schistosoma mansoni | dihydrofolate reductase | 0.0341 | 1 | 1 |
| Brugia malayi | Dihydrofolate reductase | 0.0341 | 1 | 1 |
| Trypanosoma cruzi | dihydrofolate reductase-thymidylate synthase | 0.013 | 0.2859 | 1 |
| Giardia lamblia | Nitric oxide synthase, inducible | 0.0081 | 0.1186 | 0.5 |
| Loa Loa (eye worm) | dihydrofolate reductase | 0.0341 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 32 nM | Inhibition of human iNOS expressed in human DLD1 cells after 1 hr | ChEMBL. | 18024030 |
| IC50 (binding) | = 32 nM | Inhibition of human iNOS expressed in human DLD1 cells after 1 hr | ChEMBL. | 18024030 |
| IC50 (binding) | = 190 nM | Inhibition of human nNOS expressed in insect SF9 cells after 1 hr | ChEMBL. | 18024030 |
| IC50 (binding) | = 190 nM | Inhibition of human nNOS expressed in insect SF9 cells after 1 hr | ChEMBL. | 18024030 |
| IC50 (binding) | = 380 nM | Inhibition of cytokine-induced iNOS activity in human DLD1 cells after 24 hrs | ChEMBL. | 18024030 |
| IC50 (binding) | = 380 nM | Inhibition of cytokine-induced iNOS activity in human DLD1 cells after 24 hrs | ChEMBL. | 18024030 |
| IC50 (binding) | = 570 nM | Inhibition of human eNOS expressed in insect SF9 cells after 1 hr | ChEMBL. | 18024030 |
| IC50 (binding) | = 570 nM | Inhibition of human eNOS expressed in insect SF9 cells after 1 hr | ChEMBL. | 18024030 |
| Ratio IC50 (binding) | = 6 | Selectivity for human nNOS to human iNOS | ChEMBL. | 18024030 |
| Ratio IC50 (binding) | = 18 | Selectivity for human eNOS to human iNOS | ChEMBL. | 18024030 |
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: CHEMBL428248
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.