Compound Detail
CHEMBL98634
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COc1cc(CC(=O)OCC2=C[C@H]3[C@@H]4C(C)(C)[C@]4(OC(=O)Cc4ccccc4)C[C@@H](C)C3(O)[C@@H]3C=C(C)C(=O)[C@@]3(OC)C2)ccc1O
Basic Information
| ChEMBL ID | CHEMBL98634 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VWEKQMTZXFAACF-JXPXHFPMSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
644.8
MW (Da)
4.91
ALogP
9
HBA
2
HBD
128.6
PSA (Ų)
0.29
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.61
Ki 1 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily V member 1 CHEMBL5102 | Ki | 6.22 | 6.22 | 600.0 | 1 |
| Vanilloid receptor CHEMBL2096684 | EC50 | 5.61 | 5.61 | 2450.0 | 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 | = | 600.0 | nM | 6.22 | Binding affinity against Vanilloid receptor in dorsal Root Ganglion (DRG) membra... | 8709128 |
| Vanilloid receptor | EC50 | = | 2450.0 | nM | 5.61 | 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