Compound Detail
CHEMBL462654
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C=C(C)[C@@]12C[C@@H](C)[C@@]34OC(Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1cc(F)cc(F)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
Basic Information
| ChEMBL ID | CHEMBL462654 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XLGRFGXYVRLUDQ-LPPQWVTISA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
618.7
MW (Da)
5.31
ALogP
7
HBA
1
HBD
91.3
PSA (Ų)
0.33
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.23
Ki 1 meas. best 8.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily V member 1 CHEMBL5102 | Ki | 8.08 | 8.08 | 8.3 | 1 |
| Transient receptor potential cation channel subfamily V member 1 CHEMBL5102 | EC50 | 7.23 | 7.23 | 59.0 | 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 | Ki | = | 8.3 | nM | 8.08 | Displacement of [3H]RTX form rat TRPV1 receptor expressed in CHO/VR1 cell system | 19135377 |
| Transient receptor potential cation channel subfamily V member 1 | EC50 | = | 59.0 | nM | 7.23 | Agonist activity at rat TRPV1 receptor expressed in CHO cells assessed as calciu... | 19135377 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19135377 | 10.1016/j.bmc.2008.11.085 | Transient receptor potential cation channel subfamily V member 1 | 3 |
Data from ChEMBL 36 via Core Engine