Compound Detail
CHEMBL438313
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C=C(C)[C@]12C[C@@H](C)[C@@]3(OCc4ccccc4)[C@@H](C=C(COC(=O)c4cc(I)c(O)c(OC)c4)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@H]1OCO2
Basic Information
| ChEMBL ID | CHEMBL438313 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WFOZJUJNAXEDNL-VSPBDSKBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
742.6
MW (Da)
5.67
ALogP
9
HBA
2
HBD
120.8
PSA (Ų)
0.20
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily V member 1 CHEMBL4794 | EC50 | 8.72 | 8.72 | 1.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily V member 1 | EC50 | = | 1.9 | nM | 8.72 | Agonist activity at human recombinant TRPV1 expressed in human HEK293 cells | 17046253 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17046253 | 10.1016/j.bmcl.2006.09.077 | Transient receptor potential cation channel subfamily V member 1 | 1 |
Data from ChEMBL 36 via Core Engine