Compound Detail
CHEMBL471719
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COc1cc(/C=C/C(=O)Nc2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)c([N+](=O)[O-])cc1OC
Basic Information
| ChEMBL ID | CHEMBL471719 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HJSBLJRBBRYJDI-JXMROGBWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
547.6
MW (Da)
4.88
ALogP
8
HBA
1
HBD
112.4
PSA (Ų)
0.21
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of P-glycoprotein-mediated multidrug resistance in adriamycin-resista... | 19250834 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19250834 | 10.1016/j.bmc.2009.01.072 | ATP-dependent translocase ABCB1 | 1 |
Data from ChEMBL 36 via Core Engine