Detailed information for compound 979008
Basic information
Technical information
- Name: Unnamed compound
- MW: 372.502 | Formula: C21H21KN2O2
-
H donors: 2
H acceptors: 2
LogP: 1.09
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: [O-]C(=O)Cc1ccc2c(c1)c1CN(CCc1[nH]2)CCc1ccccc1.[K+]
- InChi: 1S/C21H22N2O2.K/c24-21(25)13-16-6-7-19-17(12-16)18-14-23(11-9-20(18)22-19)10-8-15-4-2-1-3-5-15;/h1-7,12,22H,8-11,13-14H2,(H,24,25);/q;+1/p-1
- InChiKey: RLHDFPCPRIVLJF-UHFFFAOYSA-M
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 |
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 | acetylcholinesterase | 0.0676 | 1 | 1 |
| Loa Loa (eye worm) | acetylcholinesterase 1 | 0.0676 | 1 | 1 |
| Echinococcus multilocularis | para nitrobenzyl esterase | 0.0114 | 0.1191 | 0.1191 |
| Loa Loa (eye worm) | hypothetical protein | 0.0114 | 0.1191 | 0.1191 |
| Loa Loa (eye worm) | hypothetical protein | 0.0676 | 1 | 1 |
| Trypanosoma cruzi | aldo/keto reductase, putative | 0.0038 | 0 | 0.5 |
| Brugia malayi | hypothetical protein | 0.0114 | 0.1191 | 0.1191 |
| Schistosoma mansoni | BC026374 protein (S09 family) | 0.0114 | 0.1191 | 0.1191 |
| Schistosoma mansoni | neuroligin 3 (S09 family) | 0.0114 | 0.1191 | 0.1191 |
| Mycobacterium tuberculosis | POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) | 0.0114 | 0.1191 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0114 | 0.1191 | 0.1191 |
| Trypanosoma brucei | prostaglandin f synthase | 0.0038 | 0 | 0.5 |
| Echinococcus granulosus | BC026374 protein S09 family | 0.0114 | 0.1191 | 0.1191 |
| Echinococcus multilocularis | neuroligin | 0.0114 | 0.1191 | 0.1191 |
| Brugia malayi | Carboxylesterase family protein | 0.0676 | 1 | 1 |
| Mycobacterium tuberculosis | POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) | 0.0114 | 0.1191 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0114 | 0.1191 | 0.1191 |
| Loa Loa (eye worm) | carboxylesterase | 0.0114 | 0.1191 | 0.1191 |
| Echinococcus granulosus | carboxylesterase 5A | 0.0676 | 1 | 1 |
| Leishmania major | prostaglandin f synthase, putative | 0.0038 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0114 | 0.1191 | 0.1191 |
| Echinococcus multilocularis | BC026374 protein (S09 family) | 0.0114 | 0.1191 | 0.1191 |
| Entamoeba histolytica | aldose reductase, putative | 0.0038 | 0 | 0.5 |
| Echinococcus multilocularis | acetylcholinesterase | 0.0676 | 1 | 1 |
| Echinococcus multilocularis | family S9 non peptidase ue (S09 family) | 0.0114 | 0.1191 | 0.1191 |
| Entamoeba histolytica | aldose reductase, putative | 0.0038 | 0 | 0.5 |
| Mycobacterium leprae | PROBABLE OXIDOREDUCTASE | 0.0038 | 0 | 0.5 |
| Echinococcus granulosus | acetylcholinesterase | 0.0676 | 1 | 1 |
| Onchocerca volvulus | 0.0114 | 0.1191 | 1 | |
| Onchocerca volvulus | 0.0114 | 0.1191 | 1 | |
| Loa Loa (eye worm) | carboxylesterase | 0.0676 | 1 | 1 |
| Mycobacterium tuberculosis | Carboxylesterase LipT | 0.0114 | 0.1191 | 1 |
| Echinococcus granulosus | neuroligin | 0.0114 | 0.1191 | 0.1191 |
| Giardia lamblia | Aldose reductase | 0.0038 | 0 | 0.5 |
| Echinococcus granulosus | family S9 non peptidase ue S09 family | 0.0114 | 0.1191 | 0.1191 |
| Echinococcus multilocularis | acetylcholinesterase | 0.0676 | 1 | 1 |
| Brugia malayi | Carboxylesterase family protein | 0.0114 | 0.1191 | 0.1191 |
| Schistosoma mansoni | acetylcholinesterase | 0.0114 | 0.1191 | 0.1191 |
| Trichomonas vaginalis | spcc417.12 protein, putative | 0.0114 | 0.1191 | 1 |
| Schistosoma mansoni | gliotactin | 0.0114 | 0.1191 | 0.1191 |
| Loa Loa (eye worm) | carboxylesterase | 0.0114 | 0.1191 | 0.1191 |
| Onchocerca volvulus | 0.0114 | 0.1191 | 1 | |
| Trypanosoma cruzi | aldo-keto reductase | 0.0038 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0114 | 0.1191 | 0.1191 |
| Onchocerca volvulus | 0.0114 | 0.1191 | 1 | |
| Echinococcus multilocularis | carboxylesterase 5A | 0.0676 | 1 | 1 |
| Brugia malayi | Carboxylesterase family protein | 0.0114 | 0.1191 | 0.1191 |
| Loa Loa (eye worm) | hypothetical protein | 0.0114 | 0.1191 | 0.1191 |
| Leishmania major | prostaglandin f2-alpha synthase/D-arabinose dehydrogenase | 0.0038 | 0 | 0.5 |
| Trypanosoma brucei | aldo-keto reductase, putative | 0.0038 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0676 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.0038 | 0 | 0.5 |
| Schistosoma mansoni | family S9 non-peptidase homologue (S09 family) | 0.0676 | 1 | 1 |
| Onchocerca volvulus | 0.0114 | 0.1191 | 1 | |
| Leishmania major | aldehyde reductase, putative,oxidoreductase, putative | 0.0038 | 0 | 0.5 |
| Brugia malayi | Carboxylesterase family protein | 0.0114 | 0.1191 | 0.1191 |
| Trichomonas vaginalis | carboxylesterase domain containing protein, putative | 0.0114 | 0.1191 | 1 |
| Schistosoma mansoni | family S9 non-peptidase homologue (S09 family) | 0.0114 | 0.1191 | 0.1191 |
| Leishmania major | aldo-keto reductase-like protein | 0.0038 | 0 | 0.5 |
| Toxoplasma gondii | aldose reductase, putative | 0.0038 | 0 | 0.5 |
| Mycobacterium ulcerans | carboxylesterase, LipT | 0.0114 | 0.1191 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0114 | 0.1191 | 0.1191 |
| Brugia malayi | Carboxylesterase family protein | 0.0114 | 0.1191 | 0.1191 |
| Schistosoma mansoni | family S9 non-peptidase homologue (S09 family) | 0.0114 | 0.1191 | 0.1191 |
| Giardia lamblia | Aldose reductase | 0.0038 | 0 | 0.5 |
| Schistosoma mansoni | family S9 non-peptidase homologue (S09 family) | 0.0114 | 0.1191 | 0.1191 |
| Echinococcus granulosus | para nitrobenzyl esterase | 0.0114 | 0.1191 | 0.1191 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 16.7 uM | Inhibition of Wistar rat lens aldose reductase 2 | ChEMBL. | 18395454 |
| Ki (binding) | = 10.5 uM | Inhibition of Wistar rat lens aldose reductase 2 using NADPH as substrate | ChEMBL. | 18395454 |
| Ki (binding) | = 17.7 uM | Inhibition of Wistar rat lens aldose reductase 2 using D,L-glyceraldehyde as substrate | ChEMBL. | 18395454 |
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: CHEMBL476908
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.