Detailed information for compound 67376
Basic information
Technical information
- Name: Unnamed compound
- MW: 538.758 | Formula: C34H50O5
-
H donors: 1
H acceptors: 4
LogP: 9.05
Rotable bonds: 10
Rule of 5 violations (Lipinski): 2 - SMILES: CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC/C=C(/C)\CC[C@@H](Cc1ccc2c(c1)C(=O)O)OC(=O)CC(=O)C)C)C
- InChi: 1S/C34H50O5/c1-22(2)9-7-11-24(4)30-16-17-31-28-15-13-26(21-29(28)33(37)38)20-27(39-32(36)19-25(5)35)14-12-23(3)10-8-18-34(30,31)6/h10,13,15,21-22,24,27,30-31H,7-9,11-12,14,16-20H2,1-6H3,(H,37,38)/b23-10-/t24-,27+,30-,31+,34-/m1/s1
- InChiKey: HEHTXCRLOLJCLE-FHXLTAANSA-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 |
|---|---|---|---|
| Homo sapiens | cell division cycle 25B | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
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 |
|---|---|---|---|---|
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0111 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-41 | 0.0111 | 1 | 1 |
| Echinococcus multilocularis | hepatocyte nuclear factor 4 alpha | 0.0111 | 1 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0111 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0068 | 0.1111 | 0.1111 |
| Echinococcus granulosus | COUP TF:Svp nuclear hormone receptor | 0.0111 | 1 | 1 |
| Schistosoma mansoni | nuclear receptor 2DBD-gamma | 0.0111 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0111 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor | 0.0111 | 1 | 1 |
| Trichomonas vaginalis | mitotic inducer phosphatase CDC25, putative | 0.0068 | 0.1111 | 0.5 |
| Schistosoma mansoni | nuclear hormone receptor nor-1/nor-2 | 0.0111 | 1 | 1 |
| Schistosoma mansoni | steroid hormone receptor ad4bp | 0.0111 | 1 | 1 |
| Trichomonas vaginalis | cdc25b, putative | 0.0068 | 0.1111 | 0.5 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0111 | 1 | 1 |
| Loa Loa (eye worm) | steroid hormone receptor | 0.0111 | 1 | 1 |
| Loa Loa (eye worm) | nuclear Hormone Receptor family member | 0.0111 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0111 | 1 | 1 |
| Echinococcus granulosus | FTZ F1 alpha | 0.0111 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-14 | 0.0111 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-40 | 0.0111 | 1 | 1 |
| Trichomonas vaginalis | cdc25c, putative | 0.0068 | 0.1111 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0111 | 1 | 1 |
| Brugia malayi | nuclear hormone receptor | 0.0111 | 1 | 1 |
| Brugia malayi | steroid hormone receptor | 0.0111 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0111 | 1 | 1 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.0111 | 1 | 1 |
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.0111 | 1 | 1 |
| Entamoeba histolytica | rodhanase-like domain containing protein | 0.0068 | 0.1111 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0111 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0111 | 1 | 1 |
| Schistosoma mansoni | photoreceptor-specific nuclear receptor related | 0.0111 | 1 | 1 |
| Echinococcus granulosus | ecdysone induced protein 78C | 0.0111 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0111 | 1 | 1 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0111 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0068 | 0.1111 | 0.1111 |
| Loa Loa (eye worm) | hypothetical protein | 0.0111 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-31 | 0.0111 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0111 | 1 | 1 |
| Entamoeba histolytica | rodhanase-like domain containing protein | 0.0068 | 0.1111 | 0.5 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.0111 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0111 | 1 | 1 |
| Echinococcus multilocularis | FTZ F1 nuclear receptor protein | 0.0111 | 1 | 1 |
| Echinococcus multilocularis | Nuclear hormone receptor family member nhr 41 | 0.0111 | 1 | 1 |
| Echinococcus multilocularis | COUP TF:Svp nuclear hormone receptor | 0.0111 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-31 | 0.0111 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0111 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0111 | 1 | 1 |
| Trichomonas vaginalis | cdc25b, putative | 0.0068 | 0.1111 | 0.5 |
| Brugia malayi | nuclear receptor NHR-88 | 0.0111 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-3 | 0.0111 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-49 | 0.0111 | 1 | 1 |
| Schistosoma mansoni | FTZ-F1 nuclear receptor-like protein | 0.0111 | 1 | 1 |
| Echinococcus granulosus | Nuclear hormone receptor family member nhr 41 | 0.0111 | 1 | 1 |
| Echinococcus granulosus | retinoic acid receptor rxr beta a | 0.0111 | 1 | 1 |
| Echinococcus granulosus | FTZ F1 nuclear receptor protein | 0.0111 | 1 | 1 |
| Trichomonas vaginalis | m-phase inducer phosphatase, putative | 0.0068 | 0.1111 | 0.5 |
| Onchocerca volvulus | 0.0111 | 1 | 1 | |
| Brugia malayi | Nuclear hormone receptor family member nhr-49 | 0.0111 | 1 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0111 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-14 | 0.0111 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0111 | 1 | 1 |
| Entamoeba histolytica | rodhanase-like domain containing protein | 0.0068 | 0.1111 | 0.5 |
| Schistosoma mansoni | Tr4/Tr2 (homologue) | 0.0111 | 1 | 1 |
| Echinococcus granulosus | hepatocyte nuclear factor 4 alpha | 0.0111 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0111 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0111 | 1 | 1 |
| Schistosoma mansoni | retinoic acid receptor RXR | 0.0111 | 1 | 1 |
| Trichomonas vaginalis | m-phase inducer phosphatase, putative | 0.0068 | 0.1111 | 0.5 |
| Echinococcus multilocularis | thyroid hormone receptor alpha | 0.0111 | 1 | 1 |
| Echinococcus multilocularis | FTZ F1 alpha | 0.0111 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-40 | 0.0111 | 1 | 1 |
| Brugia malayi | Steroid receptor seven-up type 2 | 0.0111 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0111 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-41 | 0.0111 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0111 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-1 | 0.0111 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-1 | 0.0111 | 1 | 1 |
| Echinococcus multilocularis | ecdysone induced protein 78C | 0.0111 | 1 | 1 |
| Brugia malayi | photoreceptor-specific nuclear receptor | 0.0111 | 1 | 1 |
| Schistosoma mansoni | RAR-like nuclear receptor | 0.0111 | 1 | 1 |
| Trichomonas vaginalis | mitotic inducer phosphatase CDC25, putative | 0.0068 | 0.1111 | 0.5 |
| Schistosoma mansoni | coup transcription factor | 0.0111 | 1 | 1 |
| Trichomonas vaginalis | mitotic inducer phosphatase CDC25, putative | 0.0068 | 0.1111 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 7.5 uM | Inhibitory concentration to human cell division cycle 25B (Cdc25B) | ChEMBL. | 15026048 |
| IC50 (binding) | = 7.5 uM | Inhibitory concentration to human cell division cycle 25B (Cdc25B) | ChEMBL. | 15026048 |
| Selectivity (binding) | > 30 uM | Selectivity against protein tyrosine phosphatase 1B | ChEMBL. | 15026048 |
| Selectivity (binding) | > 30 uM | Selectivity against protein phosphatase 2A | ChEMBL. | 15026048 |
| Selectivity (binding) | > 30 uM | Selectivity against protein tyrosine phosphatase alpha | ChEMBL. | 15026048 |
| Selectivity (binding) | > 30 uM | Selectivity against protein tyrosine phosphatase 1B | ChEMBL. | 15026048 |
| Selectivity (binding) | > 30 uM | Selectivity against protein phosphatase 2A | ChEMBL. | 15026048 |
| Selectivity (binding) | > 30 uM | Selectivity against protein tyrosine phosphatase alpha | ChEMBL. | 15026048 |
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: CHEMBL402672
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.