Compound Detail
CHEMBL2059236
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O=C(c1ccccc1)c1ccccc1OCC(O)CN1CCN(CC(O)COc2ccccc2C(=O)c2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL2059236 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DDFNGYBINAZREK-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
594.7
MW (Da)
3.95
ALogP
8
HBA
2
HBD
99.5
PSA (Ų)
0.21
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 | IC50 | = | 50.0 | nM | 7.3 | 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