Compound Detail
CHEMBL1644415
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C=C(C)[C@@]12C[C@@H](C)C34OC(Cc5ccccc5)(OC1[C@@H]3C=C(COC(=O)Cc1cc(Cl)c(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
Basic Information
| ChEMBL ID | CHEMBL1644415 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VHFIDAQJUZEWTP-ASPPJSJRSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
663.2
MW (Da)
5.40
ALogP
9
HBA
2
HBD
120.8
PSA (Ų)
0.28
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.24
Ki 1 meas. best 8.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily V member 1 CHEMBL5102 | Ki | 8.99 | 8.99 | 1.0 | 1 |
| Transient receptor potential cation channel subfamily V member 1 CHEMBL5102 | EC50 | 8.24 | 8.24 | 5.7 | 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 | = | 1.03 | nM | 8.99 | Displacement of [3H]RTX from rat TRV1 expressed in CHO cells by competitive bind... | 21111618 |
| Transient receptor potential cation channel subfamily V member 1 | EC50 | = | 5.7 | nM | 8.24 | Agonist activity at rat TRPV1 expressed in CHO cells assessed as 45Ca2+ uptake | 21111618 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21111618 | 10.1016/j.bmcl.2010.11.012 | Transient receptor potential cation channel subfamily V member 1 | 3 |
Data from ChEMBL 36 via Core Engine