Compound Detail
CHEMBL595550
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COc1ccc(C(=O)Nc2ccccc2NC(=O)Nc2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1OC
Basic Information
| ChEMBL ID | CHEMBL595550 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CRHUEJTVQJBKIR-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
610.7
MW (Da)
6.22
ALogP
7
HBA
3
HBD
110.4
PSA (Ų)
0.19
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 5.16 | 5.075 | 6980.0 | 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 | = | 6980.0 | nM | 5.16 | 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 |
Data from ChEMBL 36 via Core Engine