Compound Detail
CHEMBL97880
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C=C(C)[C@@]12C[C@@H](C)C34OC(Cc5ccccc5)(OC1[C@@H]3C=C(CNC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
Basic Information
| ChEMBL ID | CHEMBL97880 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OUYWDURTMMHBNW-XSOHGINVSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
627.7
MW (Da)
4.32
ALogP
8
HBA
3
HBD
123.5
PSA (Ų)
0.37
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.91
Ki 1 meas. best 7.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily V member 1 CHEMBL5102 | Ki | 7.97 | 7.97 | 10.6 | 1 |
| Vanilloid receptor CHEMBL2096684 | EC50 | 6.91 | 6.91 | 122.0 | 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 | = | 10.6 | nM | 7.97 | Binding affinity against Vanilloid receptor in dorsal Root Ganglion (DRG) membra... | 8709128 |
| Vanilloid receptor | EC50 | = | 122.0 | nM | 6.91 | 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