Compound Detail
CHEMBL4748169
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COc1cc2c(cc1OC)CN(CCc1ccc(-n3cc(-c4ccc(C(=O)C(C)C)c(NC(=O)c5ccc6ccccc6n5)c4)nn3)cc1)CC2
Basic Information
| ChEMBL ID | CHEMBL4748169 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CRDPDHTUSFHKGC-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
680.8
MW (Da)
7.19
ALogP
9
HBA
1
HBD
111.5
PSA (Ų)
0.14
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 6.53 | 6.53 | 295.0 | 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 | = | 295.0 | nM | 6.53 | 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 | 2 |
Data from ChEMBL 36 via Core Engine