Compound Detail
CHEMBL4788617
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COC(=O)c1ccc(-c2cn(-c3ccc(CN4CCc5cc(OC)c(OC)cc5C4)cc3)nn2)cc1NC(=O)c1ccc2ccccc2n1
Basic Information
| ChEMBL ID | CHEMBL4788617 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FYCAGRIEHSHDTM-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
654.7
MW (Da)
6.10
ALogP
10
HBA
1
HBD
120.7
PSA (Ų)
0.18
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 6.46 | 6.46 | 350.0 | 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 | = | 350.0 | nM | 6.46 | Inhibition of ABCG2 in topotecan-cultured human MCF7 cells using Hoechst 33342 a... | 32105979 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32105979 | 10.1016/j.ejmech.2020.112133 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 2 |
| 32105979 | 10.1016/j.ejmech.2020.112133 | ATP-dependent translocase ABCB1 | 2 |
| 32105979 | 10.1016/j.ejmech.2020.112133 | Multidrug resistance-associated protein 1 | 1 |
Data from ChEMBL 36 via Core Engine