Compound Detail
CHEMBL319214
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C=C(C)[C@@]12C[C@@H](C)C34OC(Cc5ccccc5)(OC1[C@@H]3C=C(COC(=O)Cc1ccc(OC)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
Basic Information
| ChEMBL ID | CHEMBL319214 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZFIOVFBMNJYBFQ-XDVAUXFISA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
642.8
MW (Da)
5.05
ALogP
9
HBA
1
HBD
109.8
PSA (Ų)
0.30
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.83
Ki 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily V member 1 CHEMBL5102 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Vanilloid receptor CHEMBL2096684 | EC50 | 7.83 | 7.83 | 14.9 | 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 | Ki | = | 1.0 | nM | 9.0 | Binding affinity against Vanilloid receptor in dorsal Root Ganglion (DRG) membra... | 8709128 |
| Vanilloid receptor | EC50 | = | 14.89 | nM | 7.83 | Ability to stimulate uptake of Calcium into Dorsal Root Ganglion(DRG) neurons | 8709128 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8709128 | 10.1021/jm960139d | Transient receptor potential cation channel subfamily V member 1 | 3 |
| 8709128 | 10.1021/jm960139d | Vanilloid receptor | 1 |
Data from ChEMBL 36 via Core Engine