Detailed information for compound 400172
Basic information
Technical information
- Name: Unnamed compound
- MW: 938.197 | Formula: C52H79N3O12
-
H donors: 4
H acceptors: 7
LogP: 5.55
Rotable bonds: 11
Rule of 5 violations (Lipinski): 2 - SMILES: CO[C@@H]1C[C@@H](CC[C@@H]1NC(=O)[C@H](Cc1ccccc1)N)/C=C(/[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]([C@H](C[C@H](C/C(=C/[C@H](C(=O)C[C@@H]([C@H]1C)O)CC)/C)C)OC)[C@H](C[C@H]2C)OC)\C
- InChi: 1S/C52H79N3O12/c1-10-37-23-30(2)22-31(3)24-44(64-8)47-45(65-9)26-33(5)52(62,67-47)48(58)50(60)55-21-15-14-18-40(55)51(61)66-46(34(6)41(56)29-42(37)57)32(4)25-36-19-20-39(43(28-36)63-7)54-49(59)38(53)27-35-16-12-11-13-17-35/h11-13,16-17,23,25,31,33-34,36-41,43-47,56,62H,10,14-15,18-22,24,26-29,53H2,1-9H3,(H,54,59)/b30-23+,32-25+/t31-,33+,34+,36-,37+,38-,39-,40-,41-,43+,44-,45-,46+,47+,52+/m0/s1
- InChiKey: WCULKWJVWJKGAJ-MXMHVMAESA-N
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 |
|---|---|---|---|---|
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0134 | 1 | 0.5 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0134 | 1 | 0.5 |
| Leishmania major | aldo-keto reductase-like protein | 0.0134 | 1 | 0.5 |
| Trypanosoma cruzi | aldo-keto reductase | 0.0134 | 1 | 0.5 |
| Trypanosoma brucei | aldo-keto reductase, putative | 0.0134 | 1 | 0.5 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0134 | 1 | 0.5 |
| Onchocerca volvulus | 0.0134 | 1 | 0.5 | |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0134 | 1 | 0.5 |
| Schistosoma mansoni | pol-related | 0.0134 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0134 | 1 | 1 |
| Mycobacterium ulcerans | oxidoreductase | 0.0134 | 1 | 0.5 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0134 | 1 | 0.5 |
| Trypanosoma brucei | prostaglandin f synthase | 0.0134 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0134 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0134 | 1 | 1 |
| Onchocerca volvulus | 0.0134 | 1 | 0.5 | |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0134 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0134 | 1 | 0.5 |
| Leishmania major | aldehyde reductase, putative,oxidoreductase, putative | 0.0134 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0134 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase | 0.0134 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0134 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0134 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0134 | 1 | 0.5 |
| Onchocerca volvulus | 0.0134 | 1 | 0.5 | |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0134 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0134 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.0134 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0134 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0134 | 1 | 1 |
| Schistosoma mansoni | aldo-keto reductase | 0.0134 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0134 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0134 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0134 | 1 | 0.5 |
| Loa Loa (eye worm) | oxidoreductase | 0.0134 | 1 | 0.5 |
| Mycobacterium leprae | PROBABLE OXIDOREDUCTASE | 0.0134 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0134 | 1 | 0.5 |
| Mycobacterium tuberculosis | Probable oxidoreductase | 0.0134 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0134 | 1 | 1 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0134 | 1 | 0.5 |
| Trypanosoma cruzi | aldo/keto reductase, putative | 0.0134 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0134 | 1 | 0.5 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0134 | 1 | 0.5 |
| Leishmania major | prostaglandin f synthase, putative | 0.0134 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase | 0.0134 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0134 | 1 | 0.5 |
| Schistosoma mansoni | aldo-keto reductase | 0.0134 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0134 | 1 | 1 |
| Giardia lamblia | Aldose reductase | 0.0134 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0134 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0134 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase | 0.0134 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0134 | 1 | 1 |
| Toxoplasma gondii | aldose reductase, putative | 0.0134 | 1 | 0.5 |
| Leishmania major | prostaglandin f2-alpha synthase/D-arabinose dehydrogenase | 0.0134 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0134 | 1 | 0.5 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0134 | 1 | 0.5 |
| Onchocerca volvulus | 0.0134 | 1 | 0.5 | |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0134 | 1 | 1 |
| Giardia lamblia | Aldose reductase | 0.0134 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0134 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase | 0.0134 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0134 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0134 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0134 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase | 0.0134 | 1 | 1 |
| Onchocerca volvulus | 0.0134 | 1 | 0.5 | |
| Echinococcus multilocularis | aldo keto reductase | 0.0134 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.0134 | 1 | 0.5 |
| Echinococcus granulosus | hypothetical protein | 0.0134 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.0134 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0134 | 1 | 0.5 |
| Onchocerca volvulus | 0.0134 | 1 | 0.5 | |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0134 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0134 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.0134 | 1 | 0.5 |
| Loa Loa (eye worm) | oxidoreductase | 0.0134 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0134 | 1 | 1 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0134 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0134 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0134 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | = 3.3 nM | In vitro suppression of T-cell proliferation. | ChEMBL. | No reference |
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
No external resources registered for this compound
Bibliographic References
No literature references available for this target.
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