Compound Detail
CHEMBL3983680
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COc1ccc(C2=C(c3ccc(C)cc3)C(=O)N(CC(=O)c3ccc(S(C)(=O)=O)cc3)C2=O)cc1OC
Basic Information
| ChEMBL ID | CHEMBL3983680 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KPKJTHQEWIONDW-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
519.6
MW (Da)
3.58
ALogP
7
HBA
0
HBD
107.0
PSA (Ų)
0.33
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.16 | 7.16 | 68.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 68.9 | nM | 7.16 | Inhibition of P-gp in human MDA435/LCC6MDR cells assessed as potentiation of pac... | 27750197 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27750197 | 10.1016/j.ejmech.2016.09.070 | Unchecked | 2 |
| 27750197 | 10.1016/j.ejmech.2016.09.070 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine