Compound Detail
CHEMBL1779525
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COCCOCCOCCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C(=O)OC)c(NC(=O)c4ccc5ncccc5c4)c3)cc1)CC2
Basic Information
| ChEMBL ID | CHEMBL1779525 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WWDLQJMCKHQUJJ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
776.9
MW (Da)
6.19
ALogP
11
HBA
2
HBD
146.8
PSA (Ų)
0.07
QED
3
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 6.41 | 6.41 | 390.0 | 1 |
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 | = | 390.0 | nM | 6.41 | Inhibition of ABCG2 expressed in human MCF7/Topo cells by Hoechst microplate ass... | 21570282 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21570282 | 10.1016/j.bmcl.2011.04.094 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 2 |
| 21570282 | 10.1016/j.bmcl.2011.04.094 | ATP-dependent translocase ABCB1 | 1 |
Data from ChEMBL 36 via Core Engine