Compound Detail
CHEMBL499705
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O=C(/C=C\c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL499705 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DVGGLGXQSFURLP-PYFXTMFGSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
594.5
MW (Da)
1.73
ALogP
13
HBA
7
HBD
216.6
PSA (Ų)
0.12
QED
3
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 3A4 | IC50 | = | 700.0 | nM | 6.16 | Inhibition of human CYP3A4 | 15568772 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15568772 | 10.1021/np0400104 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine