Compound Detail
CHEMBL595493
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COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3ccc([N+](=O)[O-])cc3)cc1)CC2
Basic Information
| ChEMBL ID | CHEMBL595493 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNHAPSGCAQJAPG-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
580.6
MW (Da)
5.72
ALogP
7
HBA
2
HBD
123.0
PSA (Ų)
0.18
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 6.2 | 6.18 | 630.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 630.0 | nM | 6.2 | Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay | 19932960 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 690.0 | nM | 6.16 | 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 |
| 19932960 | 10.1016/j.bmcl.2009.11.004 | Multidrug resistance-associated protein 1 | 1 |
Data from ChEMBL 36 via Core Engine