Compound Detail
CHEMBL3238340
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COc1cc(OC)cc(C(=O)/C=C/c2ccc(/C=C/C(=O)c3cc(OC)cc(OC)c3)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL3238340 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SPXDXQMUVSMXCX-WGDLNXRISA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
458.5
MW (Da)
5.51
ALogP
6
HBA
0
HBD
71.1
PSA (Ų)
0.29
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.68
IC50 1 meas. best 6.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 6.68 | 6.1333 | 210.0 | 3 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | EC50 | 6.3 | 6.3 | 500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | EC50 | = | 210.0 | nM | 6.68 | Cytotoxicity against mitoxantrone-selected human PANC1 cells overexpressing ABCG... | 24611893 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 270.0 | nM | 6.57 | Inhibition of human ABCG2 ATPase activity transfected in Sf9 insect cells using ... | 24611893 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | EC50 | = | 500.0 | nM | 6.3 | Inhibition of ABCG2 (unknown origin) transfected in HEK293 cells assessed as inh... | 24611893 |
| NON-PROTEIN TARGET | EC50 | = | 1170.0 | nM | 5.93 | Cytotoxicity against mitoxantrone-selected human H23 cells overexpressing ABCG2 | 24611893 |
| NON-PROTEIN TARGET | EC50 | = | 1630.0 | nM | 5.79 | Cytotoxicity against mitoxantrone-selected human H460 cells overexpressing ABCG2 | 24611893 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24611893 | 10.1021/jm401879z | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 7 |
| 24611893 | 10.1021/jm401879z | NON-PROTEIN TARGET | 3 |
| 24611893 | 10.1021/jm401879z | ATP-dependent translocase ABCB1 | 1 |
| 24611893 | 10.1021/jm401879z | Multidrug resistance-associated protein 1 | 1 |
| 24611893 | 10.1021/jm401879z | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine