Detailed information for compound 108052
Basic information
Technical information
- Name: Unnamed compound
- MW: 485.104 | Formula: C27H35ClN3OS-
-
H donors: 3
H acceptors: 1
LogP: 7.24
Rotable bonds: 11
Rule of 5 violations (Lipinski): 1 - SMILES: CC(c1cc(CCCNCc2cccc(c2)NC(=N)c2cccs2)cc(c1O)C(C)C)C.[Cl-]
- InChi: 1S/C27H35N3OS.ClH/c1-18(2)23-15-20(16-24(19(3)4)26(23)31)9-6-12-29-17-21-8-5-10-22(14-21)30-27(28)25-11-7-13-32-25;/h5,7-8,10-11,13-16,18-19,29,31H,6,9,12,17H2,1-4H3,(H2,28,30);1H/p-1
- InChiKey: UEIQUQKRMAKMGL-UHFFFAOYSA-M
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
No curated genes were found associated with this compound
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 |
|---|---|---|---|---|
| Trypanosoma cruzi | p450 reductase, putative | 0.0059 | 0.9321 | 0.5 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0061 | 1 | 1 |
| Trypanosoma brucei | NADPH--cytochrome P450 reductase, putative | 0.0059 | 0.9321 | 0.5 |
| Giardia lamblia | Nitric oxide synthase, inducible | 0.0052 | 0.7186 | 0.5 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0061 | 1 | 1 |
| Brugia malayi | FAD binding domain containing protein | 0.0059 | 0.9321 | 0.9137 |
| Echinococcus multilocularis | NADPH dependent diflavin oxidoreductase 1 | 0.0059 | 0.9321 | 0.9137 |
| Mycobacterium ulcerans | formate dehydrogenase H FdhF | 0.0059 | 0.9321 | 0.5 |
| Trypanosoma cruzi | cytochrome P450 reductase, putative | 0.0059 | 0.9321 | 0.5 |
| Echinococcus granulosus | NADPH cytochrome P450 reductase | 0.0059 | 0.9321 | 0.9137 |
| Trypanosoma brucei | NADPH--cytochrome P450 reductase, putative | 0.0059 | 0.9321 | 0.5 |
| Loa Loa (eye worm) | RNA binding protein | 0.0061 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0059 | 0.9321 | 0.9137 |
| Giardia lamblia | Hypothetical protein | 0.0052 | 0.7186 | 0.5 |
| Leishmania major | p450 reductase, putative | 0.0059 | 0.9321 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0039 | 0.2918 | 0.2918 |
| Trypanosoma cruzi | NADPH-dependent FMN/FAD containing oxidoreductase, putative | 0.0059 | 0.9321 | 0.5 |
| Leishmania major | NADPH-cytochrome p450 reductase-like protein | 0.0059 | 0.9321 | 1 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0061 | 1 | 1 |
| Trypanosoma cruzi | cytochrome P450 reductase, putative | 0.0059 | 0.9321 | 0.5 |
| Trypanosoma brucei | NADPH-cytochrome p450 reductase, putative | 0.0059 | 0.9321 | 0.5 |
| Plasmodium falciparum | nitric oxide synthase, putative | 0.0059 | 0.9321 | 0.5 |
| Echinococcus granulosus | NADPH dependent diflavin oxidoreductase 1 | 0.0059 | 0.9321 | 0.9137 |
| Schistosoma mansoni | 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase | 0.0037 | 0.2136 | 0.2136 |
| Loa Loa (eye worm) | hypothetical protein | 0.0039 | 0.2918 | 0.0995 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0061 | 1 | 1 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.0057 | 0.8649 | 0.8283 |
| Loa Loa (eye worm) | hypothetical protein | 0.0057 | 0.8649 | 0.8283 |
| Plasmodium vivax | NADPH-cytochrome p450 reductase, putative | 0.0059 | 0.9321 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0061 | 1 | 1 |
| Trypanosoma brucei | NADPH-dependent diflavin oxidoreductase 1 | 0.0059 | 0.9321 | 0.5 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0039 | 0.2918 | 0.0995 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.0057 | 0.8649 | 0.8283 |
| Echinococcus granulosus | tar DNA binding protein | 0.0061 | 1 | 1 |
| Trichomonas vaginalis | sulfite reductase, putative | 0.0059 | 0.9321 | 1 |
| Chlamydia trachomatis | sulfite reductase | 0.0037 | 0.2136 | 0.5 |
| Echinococcus multilocularis | NADPH cytochrome P450 reductase | 0.0059 | 0.9321 | 0.9137 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0061 | 1 | 1 |
| Loa Loa (eye worm) | FAD binding domain-containing protein | 0.0059 | 0.9321 | 0.9137 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0061 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0061 | 1 | 1 |
| Brugia malayi | TAR-binding protein | 0.0061 | 1 | 1 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.0057 | 0.8649 | 0.8283 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0061 | 1 | 1 |
| Schistosoma mansoni | cytochrome P450 reductase | 0.0059 | 0.9321 | 0.9321 |
| Brugia malayi | flavodoxin family protein | 0.0059 | 0.9321 | 0.9137 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 0.12 uM | Inhibitory concentration of the compound tested against neuronal nitric oxide synthase (nNOS ) from rat cerebellum | ChEMBL. | 12482425 |
| IC50 (functional) | = 0.4 uM | Antioxidant potency of compound was assessed for their ability to inhibit [Fe2+] induced lipid peroxidation in rat brain microsomes | ChEMBL. | 12482425 |
| IC50 (binding) | = 8.1 uM | Inhibitory concentration of the compound tested against bovine endothelial nitric oxide synthase (eNOS) | ChEMBL. | 12482425 |
| Selectivity ratio (binding) | = 67.5 | Selectivity ratio for inhibition of Endothelial Nitric oxide synthase to that of Neuronal Nitric oxide synthase in rat | ChEMBL. | 12482425 |
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: 204348
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.