Compound Detail
CHEMBL104647
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COc1cc(CC(=O)OCC2=C[C@H]3[C@@H]4C(C)(C)[C@]4(OC(C)=O)[C@H](OC(=O)Cc4ccccc4)[C@@H](C)[C@]3(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)C2)ccc1O
Basic Information
| ChEMBL ID | CHEMBL104647 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OGRGWTXWAZBJKF-JXWJAAHMSA-N |
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
688.8
MW (Da)
3.80
ALogP
11
HBA
3
HBD
165.9
PSA (Ų)
0.20
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 10.27
EC50 3 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily V member 1 CHEMBL5102 | Ki | 10.27 | 7.3967 | 0.1 | 3 |
| Transient receptor potential cation channel subfamily V member 1 CHEMBL4794 | Ki | 9.92 | 7.535 | 0.1 | 4 |
| Human immunodeficiency virus 2 CHEMBL380 | EC50 | 7.1 | 7.1 | 80.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.12 | 6.12 | 750.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8759633 | 10.1021/jm960063l | Transient receptor potential cation channel subfamily V member 1 | 8 |
| 25970561 | 10.1021/acs.jnatprod.5b00073 | Unchecked | 3 |
| 8759633 | 10.1021/jm960063l | Rattus norvegicus | 1 |
| 25970561 | 10.1021/acs.jnatprod.5b00073 | NON-PROTEIN TARGET | 1 |
| 25970561 | 10.1021/acs.jnatprod.5b00073 | Human immunodeficiency virus 1 | 1 |
| 25970561 | 10.1021/acs.jnatprod.5b00073 | Human immunodeficiency virus 2 | 1 |
Data from ChEMBL 36 via Core Engine