Compound Detail
CHEMBL3315351
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C=C1CC[C@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3315351 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OMNJRQNCWHCCBZ-BULWIKRESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
362.5
MW (Da)
5.14
ALogP
3
HBA
1
HBD
63.6
PSA (Ų)
0.42
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Taste receptor type 2 member 31 CHEMBL2034804 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Taste receptor type 2 member 31 | IC50 | = | 8000.0 | nM | 5.1 | Antagonist activity at human TAS2R31 expressed in HEK-293T cells stably expressi... | 24999828 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24999828 | 10.1021/np5001413 | Taste receptor type 2 member 31 | 1 |
Data from ChEMBL 36 via Core Engine