Compound Detail
CHEMBL3582154
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COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](OC(=O)c1ccc(F)c(NC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)c1)C2
Basic Information
| ChEMBL ID | CHEMBL3582154 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HYIPBGSVFCLHGF-AHSNHEDPSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
733.7
MW (Da)
6.45
ALogP
12
HBA
1
HBD
138.5
PSA (Ų)
0.11
QED
3
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 8.21 | 8.21 | 6.2 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.21 | 8.21 | 6.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 | IC50 | = | 6.2 | nM | 8.21 | Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells as... | 25985195 |
| Unchecked | IC50 | = | 6.2 | nM | 8.21 | Reversal of Pgp-mediated paclitaxel resistance in human LCC6MDR cells assessed a... | 34597896 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25985195 | 10.1021/acs.jmedchem.5b00085 | NON-PROTEIN TARGET | 2 |
| 25985195 | 10.1021/acs.jmedchem.5b00085 | ATP-dependent translocase ABCB1 | 2 |
| 34597896 | 10.1016/j.ejmech.2021.113795 | Unchecked | 2 |
| 25985195 | 10.1021/acs.jmedchem.5b00085 | L929 | 1 |
Data from ChEMBL 36 via Core Engine