Detailed information for compound 1683270
Basic information
Technical information
- Name: Unnamed compound
- MW: 343.46 | Formula: C21H29NO3
-
H donors: 1
H acceptors: 3
LogP: 2.95
Rotable bonds: 1
Rule of 5 violations (Lipinski): 1 - SMILES: O=C1CC[C@@H]2[C@](N1C)(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC(=C2)C(=O)O
- InChi: 1S/C21H29NO3/c1-20-10-8-13(19(24)25)12-14(20)4-5-15-16(20)9-11-21(2)17(15)6-7-18(23)22(21)3/h4,12,15-17H,5-11H2,1-3H3,(H,24,25)/t15-,16+,17+,20+,21+/m1/s1
- InChiKey: SQEVCSTZAPUFAD-OZMCLOMFSA-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 | steroid-5-alpha-reductase, alpha polypeptide 2 (3-oxo-5 alpha-steroid delta 4-dehydrogenase alpha 2) | 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 |
|---|---|---|---|---|---|
| Brugia malayi | Synaptic glycoprotein SC2 | steroid-5-alpha-reductase, alpha polypeptide 2 (3-oxo-5 alpha-steroid delta 4-dehydrogenase alpha 2) | 254 aa | 208 aa | 28.9 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Brugia malayi | RNA recognition motif domain containing protein | 0.0056 | 0.0017 | 0.0017 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0056 | 0.0017 | 0.0017 |
| Trichomonas vaginalis | 3-oxo-5-alpha-steroid 4-dehydrogenase, putative | 0.0189 | 0.0158 | 0.5 |
| Brugia malayi | RNA binding protein | 0.0056 | 0.0017 | 0.0017 |
| Echinococcus granulosus | sodium bile acid cotransporter | 0.9441 | 1 | 1 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0056 | 0.0017 | 0.0017 |
| Mycobacterium ulcerans | hypothetical protein | 0.0189 | 0.0158 | 0.5 |
| Trypanosoma cruzi | 3-oxo-5-alpha-steroid 4-dehydrogenase, putative | 0.0189 | 0.0158 | 0.5 |
| Onchocerca volvulus | 0.9441 | 1 | 0.5 | |
| Leishmania major | 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein | 0.0189 | 0.0158 | 0.5 |
| Brugia malayi | Protein kinase domain containing protein | 0.0213 | 0.0183 | 0.0183 |
| Trichomonas vaginalis | 3-oxo-5-alpha-steroid 4-dehydrogenase, putative | 0.0189 | 0.0158 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0056 | 0.0017 | 0.0017 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0056 | 0.0017 | 0.0017 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0056 | 0.0017 | 0.0017 |
| Schistosoma mansoni | sodium-bile acid cotransporter | 0.5613 | 0.5928 | 0.5928 |
| Loa Loa (eye worm) | hypothetical protein | 0.0189 | 0.0158 | 0.0158 |
| Brugia malayi | TAR-binding protein | 0.0056 | 0.0017 | 0.0017 |
| Trichomonas vaginalis | 3-oxo-5-alpha-steroid 4-dehydrogenase, putative | 0.0189 | 0.0158 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.9441 | 1 | 1 |
| Echinococcus granulosus | sodium bile acid cotransporter | 0.9441 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0056 | 0.0017 | 0.0017 |
| Toxoplasma gondii | 3-oxo-5-alpha-steroid 4-dehydrogenase | 0.0189 | 0.0158 | 0.5 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0056 | 0.0017 | 0.0017 |
| Trypanosoma brucei | 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative | 0.0189 | 0.0158 | 0.5 |
| Brugia malayi | 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | 0.0189 | 0.0158 | 0.0158 |
| Echinococcus granulosus | tar DNA binding protein | 0.0056 | 0.0017 | 0.0017 |
| Schistosoma mansoni | sodium-bile acid cotransporter related | 0.3828 | 0.4029 | 0.4029 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0213 | 0.0183 | 0.0183 |
| Echinococcus multilocularis | sodium bile acid cotransporter | 0.9441 | 1 | 1 |
| Echinococcus multilocularis | sodium bile acid cotransporter | 0.9441 | 1 | 1 |
| Entamoeba histolytica | steroid 5-alpha reductase, putative | 0.0189 | 0.0158 | 0.5 |
| Echinococcus multilocularis | sodium bile acid cotransporter | 0.9441 | 1 | 1 |
| Loa Loa (eye worm) | RNA binding protein | 0.0056 | 0.0017 | 0.0017 |
| Trypanosoma cruzi | 3-oxo-5-alpha-steroid 4-dehydrogenase, putative | 0.0189 | 0.0158 | 0.5 |
| Echinococcus granulosus | sodium bile acid cotransporter | 0.9441 | 1 | 1 |
| Loa Loa (eye worm) | CAMK/CAMKL/CHK1 protein kinase | 0.0213 | 0.0183 | 0.0183 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0056 | 0.0017 | 0.0017 |
| Schistosoma mansoni | sodium-bile acid cotransporter related | 0.9441 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 54.1 nM | Inhibition of human type-2 5-alpha reductase expressed in HEK293 cells using [3H]-androstenedione as substrate after 30 mins by HPLC analysis | ChEMBL. | 22776417 |
| Inhibition (binding) | = 18.9 % | Inhibition of human type-1 5-alpha reductase expressed in HEK293 cells using [3H]-androstenedione as substrate at 10 uM after 30 mins by HPLC analysis | ChEMBL. | 22776417 |
| Inhibition (binding) | = 99 % | Inhibition of human type-2 5-alpha reductase expressed in HEK293 cells using [3H]-androstenedione as substrate at 2 uM after 30 mins by HPLC analysis | ChEMBL. | 22776417 |
| Inhibition (binding) | = 100 % | Inhibition of human type-2 5-alpha reductase expressed in HEK293 cells using [3H]-androstenedione as substrate at 10 uM after 30 mins by HPLC analysis | ChEMBL. | 22776417 |
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: CHEMBL2172643
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.