Compound Detail
CHEMBL3325768
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CC[C@H]1C[C@H]2CN3CCc4c([nH]c5ccc(OC)cc45)[C@](CO)(C2)[C@H]13
Basic Information
| ChEMBL ID | CHEMBL3325768 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JKVHRIYIUCRJFF-VKTIVEEGSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
340.5
MW (Da)
3.08
ALogP
3
HBA
2
HBD
48.5
PSA (Ų)
0.90
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.72
EC50 1 meas. best 4.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily M member 8 CHEMBL3108632 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
| Transient receptor potential cation channel subfamily A member 1 CHEMBL6007 | EC50 | 4.38 | 4.38 | 42000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily M member 8 | IC50 | = | 19000.0 | nM | 4.72 | Antagonist activity against mouse TRPM8 expressed in T-REx HEK cells assessed as... | 25052206 |
| Transient receptor potential cation channel subfamily A member 1 | EC50 | = | 42000.0 | nM | 4.38 | 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