Compound Detail
CHEMBL5426932
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COc1cc([C@@H](CC(=O)NCCC(=O)Nc2ccccn2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O
Basic Information
| ChEMBL ID | CHEMBL5426932 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WBZTZOUPFZNTRM-QONXBGTDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
680.1
MW (Da)
4.52
ALogP
11
HBA
4
HBD
182.6
PSA (Ų)
0.22
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 5.89 | 5.89 | 1280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 | IC50 | = | 1280.0 | nM | 5.89 | Inhibition of human recombinant P-gp ATPase activity in isolated membranes incub... | 38389870 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38389870 | 10.1039/d3md00649b | ATP-dependent translocase ABCB1 | 2 |
| 38389870 | 10.1039/d3md00649b | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine