Compound Detail
CHEMBL2011286
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COc1ccc(CCNC(=O)c2cc(=O)c3c(OCCc4ccc(OC)c(OC)c4)cccc3o2)cc1OC
Basic Information
| ChEMBL ID | CHEMBL2011286 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LLCUIAOZTOQYFL-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
533.6
MW (Da)
4.42
ALogP
8
HBA
1
HBD
105.5
PSA (Ų)
0.29
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 6.33 | 6.33 | 470.0 | 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 | = | 470.0 | nM | 6.33 | Inhibition of ABCG2-mediated mitoxantrone efflux in HEK293 cells by flow cytomet... | 22165858 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22165858 | 10.1021/jm201404w | ATP-dependent translocase ABCB1 | 2 |
| 22165858 | 10.1021/jm201404w | Multidrug resistance-associated protein 1 | 2 |
| 22165858 | 10.1021/jm201404w | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 1 |
Data from ChEMBL 36 via Core Engine