Compound Detail
CHEMBL3763302
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COc1cc(OC)c2c(=O)cc(C(=O)N3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3)oc2c1
Basic Information
| ChEMBL ID | CHEMBL3763302 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MUGONJMNJQCWOC-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
453.4
MW (Da)
2.68
ALogP
8
HBA
0
HBD
115.4
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Multidrug resistance-associated protein 1 CHEMBL3004 | IC50 | 5.26 | 5.26 | 5500.0 | 1 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 4.24 | 4.24 | 58200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Multidrug resistance-associated protein 1 | IC50 | = | 5500.0 | nM | 5.26 | Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of ca... | 26774038 |
| ATP-dependent translocase ABCB1 | IC50 | = | 58200.0 | nM | 4.24 | Inhibition of ABCB1 in human KBV1 cells assessed as inhibition of calcein-AM eff... | 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 | 2 |
| 26774038 | 10.1016/j.ejmech.2015.12.010 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 1 |
| 26774038 | 10.1016/j.ejmech.2015.12.010 | HaCaT | 1 |
Data from ChEMBL 36 via Core Engine