Detailed information for compound 1562545
Basic information
Technical information
- Name: Unnamed compound
- MW: 436.423 | Formula: C21H16F4N2O2S
-
H donors: 1
H acceptors: 2
LogP: 4.6
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: OC(=O)Cn1c2C(=S)N(CCc2c2c1ccc(c2)F)Cc1ccc(cc1)C(F)(F)F
- InChi: 1S/C21H16F4N2O2S/c22-14-5-6-17-16(9-14)15-7-8-26(20(30)19(15)27(17)11-18(28)29)10-12-1-3-13(4-2-12)21(23,24)25/h1-6,9H,7-8,10-11H2,(H,28,29)
- InChiKey: WSKLGMKCEUCXCV-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | aldo-keto reductase family 1, member B10 (aldose reductase) | Starlite/ChEMBL | References |
| Homo sapiens | aldo-keto reductase family 1, member B1 (aldose reductase) | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Mycobacterium tuberculosis | Conserved protein | aldo-keto reductase family 1, member B10 (aldose reductase) | 316 aa | 331 aa | 22.4 % |
| Mycobacterium tuberculosis | Conserved protein | aldo-keto reductase family 1, member B1 (aldose reductase) | 316 aa | 325 aa | 24.6 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus multilocularis | aldo keto reductase | 0.0077 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase | 0.0077 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0077 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0077 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase | 0.0077 | 1 | 1 |
| Trypanosoma cruzi | aldo-keto reductase | 0.0077 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0077 | 1 | 0.5 |
| Leishmania major | aldehyde reductase, putative,oxidoreductase, putative | 0.0077 | 1 | 0.5 |
| 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 family 1, member B4 | 0.0077 | 1 | 1 |
| 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 |
| Entamoeba histolytica | aldose reductase, putative | 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 |
| Mycobacterium ulcerans | oxidoreductase | 0.0077 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0077 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.0077 | 1 | 0.5 |
| Giardia lamblia | Aldose reductase | 0.0077 | 1 | 0.5 |
| Mycobacterium leprae | PROBABLE OXIDOREDUCTASE | 0.0077 | 1 | 1 |
| Onchocerca volvulus | 0.0077 | 1 | 0.5 | |
| Giardia lamblia | Aldose reductase | 0.0077 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0077 | 1 | 0.5 |
| Toxoplasma gondii | aldose reductase, putative | 0.0077 | 1 | 0.5 |
| Entamoeba histolytica | aldose reductase, putative | 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 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0077 | 1 | 0.5 |
| Loa Loa (eye worm) | oxidoreductase | 0.0077 | 1 | 0.5 |
| Schistosoma mansoni | aldo-keto reductase | 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 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0077 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0077 | 1 | 0.5 |
| Loa Loa (eye worm) | oxidoreductase | 0.0077 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase | 0.0077 | 1 | 1 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0077 | 1 | 0.5 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0077 | 1 | 0.5 |
| Leishmania major | prostaglandin f2-alpha synthase/D-arabinose dehydrogenase | 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 |
| Mycobacterium tuberculosis | Probable oxidoreductase | 0.0077 | 1 | 0.5 |
| Onchocerca volvulus | 0.0077 | 1 | 0.5 | |
| 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 |
| Echinococcus multilocularis | aldo keto reductase | 0.0077 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0077 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0077 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0077 | 1 | 0.5 |
| Onchocerca volvulus | 0.0077 | 1 | 0.5 | |
| Schistosoma mansoni | pol-related | 0.0077 | 1 | 0.5 |
| Trypanosoma brucei | prostaglandin f synthase | 0.0077 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0077 | 1 | 1 |
| Trypanosoma brucei | 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 |
| Schistosoma mansoni | aldo-keto reductase | 0.0077 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, 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 | aldo-keto reductase, putative | 0.0077 | 1 | 0.5 |
| Onchocerca volvulus | 0.0077 | 1 | 0.5 | |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0077 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 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 |
| Onchocerca volvulus | 0.0077 | 1 | 0.5 | |
| Leishmania major | prostaglandin f synthase, putative | 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 |
| Leishmania major | aldo-keto reductase-like protein | 0.0077 | 1 | 0.5 |
| Echinococcus granulosus | hypothetical protein | 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 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0077 | 1 | 0.5 |
| Trypanosoma cruzi | aldo/keto reductase, putative | 0.0077 | 1 | 0.5 |
| Loa Loa (eye worm) | oxidoreductase | 0.0077 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 1.6 uM | Inhibition of recombinant N-His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde as substrate by spectrophotometry | ChEMBL. | 22104435 |
| IC50 (binding) | = 10 uM | Inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde as substrate by spectrophotometry | ChEMBL. | 22104435 |
| Inhibition (binding) | = 27 % | Inhibition of human recombinant AKR1A1 expressed in Escherichia coli BL21 cells using D-glucuronate as substrate at 20 uM by spectrophotometry | ChEMBL. | 22104435 |
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: CHEMBL1946961
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.