Compound Detail
CHEMBL475362
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COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)Nc3ccccc3[N+](=O)[O-])cc1)CC2
Basic Information
| ChEMBL ID | CHEMBL475362 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SETUYMXOMAZAIL-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
476.5
MW (Da)
4.86
ALogP
6
HBA
2
HBD
106.0
PSA (Ų)
0.36
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 5.04 | 5.015 | 9080.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 | IC50 | = | 330.0 | nM | 6.48 | Inhibition of P-glycoprotein-mediated multidrug resistance in adriamycin-resista... | 19250834 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 9080.0 | nM | 5.04 | Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay | 19932960 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 10200.0 | nM | 4.99 | Inhibition of BCRP expressed in MCF7 MX cells by Hoechst 33342 staining | 19932960 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19932960 | 10.1016/j.bmcl.2009.11.004 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 2 |
| 19250834 | 10.1016/j.bmc.2009.01.072 | ATP-dependent translocase ABCB1 | 1 |
Data from ChEMBL 36 via Core Engine