Compound Detail
CHEMBL3238331
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COc1ccc(/C=C/C(=O)c2ccc(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)cc2)c(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL3238331 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IHVXZZVAIUONOU-JOBJLJCHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
518.6
MW (Da)
5.53
ALogP
8
HBA
0
HBD
89.5
PSA (Ų)
0.23
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | EC50 | 5.85 | 5.85 | 1400.0 | 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 | EC50 | = | 1400.0 | nM | 5.85 | Inhibition of ABCG2 (unknown origin) transfected in HEK293 cells assessed as inh... | 24611893 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24611893 | 10.1021/jm401879z | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 2 |
Data from ChEMBL 36 via Core Engine