Compound Detail
CHEMBL470049
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@H]1C
Basic Information
| ChEMBL ID | CHEMBL470049 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AGQLGMXLTFMOAP-OEHKQELHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
474.4
MW (Da)
1.35
ALogP
11
HBA
5
HBD
176.1
PSA (Ų)
0.35
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.05 | 4.05 | 90000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 3A4 | IC50 | = | 90000.0 | nM | 4.05 | Inhibition of human CYP3A4 by radiometric assay | 15270556 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15270556 | 10.1021/np030556a | Cytochrome P450 3A4 | 1 |
| 15270556 | 10.1021/np030556a | Cytochrome P450 2D6 | 1 |
| 22546674 | 10.1016/j.bmcl.2012.02.064 | A549 | 1 |
| 22546674 | 10.1016/j.bmcl.2012.02.064 | DU-145 | 1 |
| 22546674 | 10.1016/j.bmcl.2012.02.064 | SK-MEL-5 | 1 |
| 22546674 | 10.1016/j.bmcl.2012.02.064 | BXPC-3 | 1 |
| 22546674 | 10.1016/j.bmcl.2012.02.064 | HepG2 | 1 |
| 22546674 | 10.1016/j.bmcl.2012.02.064 | HT-29 | 1 |
| 22546674 | 10.1016/j.bmcl.2012.02.064 | MCF7 | 1 |
| 22546674 | 10.1016/j.bmcl.2012.02.064 | MDA-MB-231 | 1 |
| 22546674 | 10.1016/j.bmcl.2012.02.064 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine