Detailed information for compound 1576331
Basic information
Technical information
- Name: Unnamed compound
- MW: 311.398 | Formula: C18H17NO2S
-
H donors: 1
H acceptors: 2
LogP: 4.53
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: OC(=O)Cn1c(C)c(c2c1ccc(c2)C)Sc1ccccc1
- InChi: 1S/C18H17NO2S/c1-12-8-9-16-15(10-12)18(13(2)19(16)11-17(20)21)22-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,20,21)
- InChiKey: PDLCIHCFWCWZDA-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 |
|---|---|---|---|
| Rattus norvegicus | Aldose reductase | Starlite/ChEMBL | References |
| Homo sapiens | aldo-keto reductase family 1, member B1 (aldose reductase) | Starlite/ChEMBL | References |
| Homo sapiens | prostaglandin D2 receptor 2 | 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 |
|---|---|---|---|---|
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0077 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0077 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0077 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0077 | 1 | 1 |
| Onchocerca volvulus | 0.0077 | 1 | 0.5 | |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0077 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.0077 | 1 | 1 |
| Leishmania major | aldehyde reductase, putative,oxidoreductase, putative | 0.0077 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0077 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0077 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0077 | 1 | 1 |
| Schistosoma mansoni | aldo-keto reductase | 0.0077 | 1 | 0.5 |
| Loa Loa (eye worm) | oxidoreductase | 0.0077 | 1 | 0.5 |
| Loa Loa (eye worm) | oxidoreductase | 0.0077 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0077 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.0077 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0077 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0077 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0077 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0077 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0077 | 1 | 0.5 |
| Mycobacterium leprae | PROBABLE OXIDOREDUCTASE | 0.0077 | 1 | 1 |
| Mycobacterium tuberculosis | Probable oxidoreductase | 0.0077 | 1 | 0.5 |
| Trypanosoma cruzi | aldo/keto reductase, putative | 0.0077 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0077 | 1 | 0.5 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0077 | 1 | 0.5 |
| Trypanosoma brucei | aldo-keto reductase, putative | 0.0077 | 1 | 0.5 |
| Trypanosoma cruzi | aldo-keto reductase | 0.0077 | 1 | 0.5 |
| Leishmania major | aldo-keto reductase-like protein | 0.0077 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0077 | 1 | 0.5 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0077 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0077 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0077 | 1 | 1 |
| Schistosoma mansoni | pol-related | 0.0077 | 1 | 0.5 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0077 | 1 | 0.5 |
| Onchocerca volvulus | 0.0077 | 1 | 0.5 | |
| Mycobacterium ulcerans | oxidoreductase | 0.0077 | 1 | 0.5 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0077 | 1 | 0.5 |
| Onchocerca volvulus | 0.0077 | 1 | 0.5 | |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0077 | 1 | 1 |
| Trypanosoma brucei | prostaglandin f synthase | 0.0077 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0077 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0077 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase | 0.0077 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase | 0.0077 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0077 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0077 | 1 | 0.5 |
| Entamoeba histolytica | aldose reductase, putative | 0.0077 | 1 | 0.5 |
| Onchocerca volvulus | 0.0077 | 1 | 0.5 | |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0077 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0077 | 1 | 0.5 |
| Onchocerca volvulus | 0.0077 | 1 | 0.5 | |
| Echinococcus granulosus | hypothetical protein | 0.0077 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.0077 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.0077 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0077 | 1 | 0.5 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0077 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0077 | 1 | 0.5 |
| Entamoeba histolytica | aldose reductase, putative | 0.0077 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0077 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0077 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0077 | 1 | 0.5 |
| Schistosoma mansoni | aldo-keto reductase | 0.0077 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0077 | 1 | 1 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0077 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0077 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase | 0.0077 | 1 | 1 |
| Leishmania major | prostaglandin f synthase, putative | 0.0077 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase | 0.0077 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0077 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0077 | 1 | 0.5 |
| Leishmania major | prostaglandin f2-alpha synthase/D-arabinose dehydrogenase | 0.0077 | 1 | 0.5 |
| Toxoplasma gondii | aldose reductase, putative | 0.0077 | 1 | 0.5 |
| Giardia lamblia | Aldose reductase | 0.0077 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0077 | 1 | 1 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0077 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0077 | 1 | 0.5 |
| Giardia lamblia | Aldose reductase | 0.0077 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0077 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0077 | 1 | 1 |
| Onchocerca volvulus | 0.0077 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 20 nM | Displacement of [3H]PGD2 from human CRTH2 receptor | ChEMBL. | 21944852 |
| IC50 (functional) | = 25 nM | Antagonist activity at human CRTh2 receptor expressed in HEK cells assessed as inhibition of PGD2-induced calcium flux | ChEMBL. | 21944852 |
| IC50 (binding) | = 157 nM | Inhibition of rat aldose reductase | ChEMBL. | 21944852 |
| IC50 (binding) | = 3.16 uM | Inhibition of human recombinant aldose reductase 1 after 15 mins by spectrophotometry analysis | ChEMBL. | 21944852 |
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: CHEMBL1917417
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.