Compound Detail
CHEMBL4213215
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COc1cc2c(cc1OC)CN(CCOc1ccc(/C=C/C(=O)c3ccc(C)c(NC(=O)c4ccc5ccccc5n4)c3)cc1)CC2
Basic Information
| ChEMBL ID | CHEMBL4213215 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DXMOQFVAZKJXOO-GZTJUZNOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
627.7
MW (Da)
7.15
ALogP
7
HBA
1
HBD
90.0
PSA (Ų)
0.12
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 6.06 | 6.06 | 880.0 | 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 | = | 880.0 | nM | 6.06 | Inhibition of ABCG2 in human MCF7/Topo cells after 2 hrs by Hoechst 33342 staini... | 30128080 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30128080 | 10.1021/acsmedchemlett.8b00289 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 2 |
| 30128080 | 10.1021/acsmedchemlett.8b00289 | ATP-dependent translocase ABCB1 | 1 |
| 30128080 | 10.1021/acsmedchemlett.8b00289 | Multidrug resistance-associated protein 1 | 1 |
| 30128080 | 10.1021/acsmedchemlett.8b00289 | No relevant target | 1 |
| 30128080 | 10.1021/acsmedchemlett.8b00289 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine