Detailed information for compound 173132
Basic information
Technical information
- Name: Unnamed compound
- MW: 329.433 | Formula: C20H27NO3
-
H donors: 1
H acceptors: 2
LogP: 2.8
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: O[C@@H]1C[C@@H](CCn2c(C)ccc2C2CC3CCC2C=C3)OC(=O)C1
- InChi: 1S/C20H27NO3/c1-13-2-7-19(18-10-14-3-5-15(18)6-4-14)21(13)9-8-17-11-16(22)12-20(23)24-17/h2-3,5,7,14-18,22H,4,6,8-12H2,1H3/t14?,15?,16-,17-,18?/m1/s1
- InChiKey: IZGLNLIZJQSJNI-PXUJOYAKSA-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 | HMG-CoA reductase | 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 |
|---|---|---|---|---|
| Schistosoma mansoni | hydroxymethylglutaryl-CoA reductase (NADPH) | 0.0165 | 1 | 1 |
| Echinococcus granulosus | hydroxymethylglutaryl coenzyme A reductase | 0.0165 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0165 | 1 | 1 |
| Onchocerca volvulus | 0.0083 | 0 | 0.5 | |
| Onchocerca volvulus | Dopamine\/Ecdysteroid receptor homolog | 0.0083 | 0 | 0.5 |
| Trypanosoma brucei | 3-hydroxy-3-methylglutaryl-CoA reductase, putative | 0.0165 | 1 | 0.5 |
| Onchocerca volvulus | Neuropeptide F receptor homolog | 0.0083 | 0 | 0.5 |
| Trypanosoma cruzi | 3-hydroxy-3-methylglutaryl-CoA reductase | 0.0165 | 1 | 0.5 |
| Onchocerca volvulus | 0.0083 | 0 | 0.5 | |
| Onchocerca volvulus | 0.0083 | 0 | 0.5 | |
| Onchocerca volvulus | 0.0083 | 0 | 0.5 | |
| Onchocerca volvulus | 0.0083 | 0 | 0.5 | |
| Mycobacterium ulcerans | hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase | 0.0165 | 1 | 0.5 |
| Onchocerca volvulus | 0.0083 | 0 | 0.5 | |
| Onchocerca volvulus | 0.0083 | 0 | 0.5 | |
| Onchocerca volvulus | 0.0083 | 0 | 0.5 | |
| Onchocerca volvulus | 0.0083 | 0 | 0.5 | |
| Echinococcus multilocularis | hydroxymethylglutaryl coenzyme A reductase | 0.0165 | 1 | 1 |
| Leishmania major | 3-hydroxy-3-methylglutaryl-CoA reductase | 0.0165 | 1 | 0.5 |
| Onchocerca volvulus | 0.0083 | 0 | 0.5 | |
| Trypanosoma cruzi | 3-hydroxy-3-methylglutaryl-CoA reductase, putative | 0.0165 | 1 | 0.5 |
| Onchocerca volvulus | 0.0083 | 0 | 0.5 | |
| Onchocerca volvulus | 0.0083 | 0 | 0.5 | |
| Onchocerca volvulus | 0.0083 | 0 | 0.5 | |
| Onchocerca volvulus | 0.0083 | 0 | 0.5 | |
| Onchocerca volvulus | 0.0083 | 0 | 0.5 | |
| Onchocerca volvulus | 0.0083 | 0 | 0.5 | |
| Onchocerca volvulus | 0.0083 | 0 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = -5.9 | Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats | ChEMBL. | 2296019 |
| IC50 (binding) | = -5.5 | Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats | ChEMBL. | 2296019 |
| IC50 (binding) | = 1.3 uM | Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats | ChEMBL. | 2296019 |
| IC50 (binding) | = 1.3 uM | Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats | ChEMBL. | 2296019 |
| IC50 (binding) | = 3.2 uM | Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats | ChEMBL. | 2296019 |
| IC50 (binding) | = 3.2 uM | Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats | ChEMBL. | 2296019 |
| Log IC50 (binding) | = -5.9 | Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats | ChEMBL. | 2296019 |
| Log IC50 (binding) | = -5.5 | Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats | ChEMBL. | 2296019 |
| Relative potency (binding) | = 1.6 | Ratio of inhibitory activity of compound against HMG-CoA reductase to that of compactin | ChEMBL. | 2296019 |
| Relative potency (binding) | = 1.6 | Ratio of inhibitory activity of compound against HMG-CoA reductase to that of compactin | ChEMBL. | 2296019 |
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: CHEMBL322656
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.