Compound Detail
CHEMBL4060041
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C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@@](Cc5ccccc5)(O[C@@H]1[C@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
Basic Information
| ChEMBL ID | CHEMBL4060041 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DSDNAKHZNJAGHN-LHYNMVLISA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
628.7
MW (Da)
4.74
ALogP
9
HBA
2
HBD
120.8
PSA (Ų)
0.32
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 10.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily V member 1 CHEMBL5102 | Kd | 10.19 | 10.19 | 0.1 | 1 |
| Transient receptor potential cation channel subfamily V member 1 CHEMBL4794 | Kd | 8.91 | 8.91 | 1.2 | 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 | Kd | = | 0.064 | nM | 10.19 | Binding affinity to rat TRPV1 after 45 mins by scintillation counting method | 28892388 |
| Transient receptor potential cation channel subfamily V member 1 | Kd | = | 1.23 | nM | 8.91 | Binding affinity to human TRPV1 expressed in CHO cells after 45 mins by scintill... | 28892388 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28892388 | 10.1021/acs.jmedchem.7b00859 | Transient receptor potential cation channel subfamily V member 1 | 6 |
| 28892388 | 10.1021/acs.jmedchem.7b00859 | No relevant target | 1 |
| 28892388 | 10.1021/acs.jmedchem.7b00859 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine