Compound Detail
CHEMBL18246
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C=C(C)[C@]12C[C@@H](C)[C@@]34OC(Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1I)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
Basic Information
| ChEMBL ID | CHEMBL18246 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IMTPTSBICCCMPL-ZQSPPQLISA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
754.6
MW (Da)
5.35
ALogP
9
HBA
2
HBD
120.8
PSA (Ų)
0.21
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.57
Ki 1 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily V member 1 CHEMBL4794 | Ki | 8.85 | 8.85 | 1.4 | 1 |
| Transient receptor potential cation channel subfamily V member 1 CHEMBL4794 | IC50 | 7.57 | 7.57 | 27.0 | 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 | = | 1.4 | nM | 8.85 | Inhibition of [3H]RTX binding to human Vanilloid receptor subtype 1 expressed in... | 11934585 |
| Transient receptor potential cation channel subfamily V member 1 | IC50 | = | 27.0 | nM | 7.57 | Induced [Ca2+] influx in Vanilloid receptor subtype 1 expressing HEK 293 cells | 11934585 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11934585 | 10.1016/s0960-894x(02)00127-0 | Transient receptor potential cation channel subfamily V member 1 | 3 |
Data from ChEMBL 36 via Core Engine