Compound Detail
CHEMBL3325766
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CC[C@H]1C[C@H]2CN3CC[C@@]4(O)C(=Nc5ccc(OC)cc54)[C@](C(=O)OC)(C2)[C@H]13
Basic Information
| ChEMBL ID | CHEMBL3325766 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AVRFPRAAVSCSSZ-YPENQOSPSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
384.5
MW (Da)
2.65
ALogP
6
HBA
1
HBD
71.4
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas.
EC50 1 meas. best 4.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily A member 1 CHEMBL6007 | EC50 | 4.5 | 4.5 | 32000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily A member 1 | EC50 | = | 32000.0 | nM | 4.5 | Agonist activity at human TRPA1 expressed in T-REx HEK cells assessed as increas... | 25052206 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25052206 | 10.1021/np500235b | Transient receptor potential cation channel subfamily M member 8 | 5 |
| 25052206 | 10.1021/np500235b | Transient receptor potential cation channel subfamily A member 1 | 4 |
| 25052206 | 10.1021/np500235b | Transient receptor potential cation channel subfamily V member 1 | 3 |
| 25052206 | 10.1021/np500235b | ADMET | 1 |
Data from ChEMBL 36 via Core Engine