Compound Detail
CHEMBL3763290
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COc1cc(OC)c2c(=O)cc(N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)oc2c1
Basic Information
| ChEMBL ID | CHEMBL3763290 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QEWLVXIBEWJZFA-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
439.4
MW (Da)
2.68
ALogP
8
HBA
0
HBD
115.4
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Multidrug resistance-associated protein 1 CHEMBL3004 | IC50 | 4.52 | 4.52 | 30100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Multidrug resistance-associated protein 1 | IC50 | = | 30100.0 | nM | 4.52 | Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of ca... | 26774038 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26774038 | 10.1016/j.ejmech.2015.12.010 | Multidrug resistance-associated protein 1 | 2 |
| 26774038 | 10.1016/j.ejmech.2015.12.010 | ATP-dependent translocase ABCB1 | 1 |
| 26774038 | 10.1016/j.ejmech.2015.12.010 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 1 |
Data from ChEMBL 36 via Core Engine