Compound Detail
CHEMBL3913521
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CC(=O)O[C@H]1CC[C@@]2(C)O[C@H]2CC/C(C)=C/C[C@]2(C(C)C)CC[C@@]1(C)O2
Basic Information
| ChEMBL ID | CHEMBL3913521 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QYKARXZAAXHOJT-BKBTXCQASA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
364.5
MW (Da)
4.95
ALogP
4
HBA
0
HBD
48.1
PSA (Ų)
0.40
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.07
IC50 1 meas. best 4.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat sensitive channel TRPV3 CHEMBL3879847 | EC50 | 5.07 | 5.07 | 8600.0 | 1 |
| Heat sensitive channel TRPV3 CHEMBL3879847 | IC50 | 4.68 | 4.68 | 21100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat sensitive channel TRPV3 | EC50 | = | 8600.0 | nM | 5.07 | Activation of rat TRPV3 overexpressed in HEK293 cells assessed as increase in 2-... | 27352042 |
| Heat sensitive channel TRPV3 | IC50 | = | 21100.0 | nM | 4.68 | Antagonist activity at rat TRPV3 overexpressed in HEK293 cells assessed as inhib... | 27352042 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27352042 | 10.1021/acs.jnatprod.6b00141 | Heat sensitive channel TRPV3 | 3 |
| 27352042 | 10.1021/acs.jnatprod.6b00141 | Unchecked | 1 |
| 27352042 | 10.1021/acs.jnatprod.6b00141 | Signal transducer and activator of transcription 3 | 1 |
Data from ChEMBL 36 via Core Engine