Compound Detail
CHEMBL2059399
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CC(=O)c1cc(C)ccc1OCC(O)CN1CCN(CC(O)COc2ccccc2C(=O)c2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL2059399 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OWJOVPIFAIJRFW-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
546.7
MW (Da)
3.23
ALogP
8
HBA
2
HBD
99.5
PSA (Ų)
0.32
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 5.02 | 5.02 | 9480.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 | IC50 | = | 9480.0 | nM | 5.02 | Inhibition of P-glycoprotein-mediated daunorubicin efflux from human CCRF-CEM/VC... | 22452412 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22452412 | 10.1021/jm201705f | ATP-dependent translocase ABCB1 | 1 |
Data from ChEMBL 36 via Core Engine