Compound Detail
CHEMBL1927336
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COc1cc(OC)c2c(c1)C(=O)c1cc(C)c(Cn3cc(F)c(=O)n(Cc4ccccc4F)c3=O)c(OC)c1C2=O
Basic Information
| ChEMBL ID | CHEMBL1927336 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VEWWCXANISJPME-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
562.5
MW (Da)
3.49
ALogP
9
HBA
0
HBD
105.8
PSA (Ų)
0.30
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SGC-7901 CHEMBL614909 | IC50 | 4.21 | 4.21 | 61000.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 4.18 | 4.18 | 66600.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.04 | 4.04 | 91100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SGC-7901 | IC50 | = | 61000.0 | nM | 4.21 | Cytotoxicity against human SGC7901 cells after 2 days by alamar blue assay | 22093761 |
| HEK293 | IC50 | = | 66600.0 | nM | 4.18 | Cytotoxicity against human HEK293 cells after 2 days by alamar blue assay | 22093761 |
| NON-PROTEIN TARGET | IC50 | = | 91100.0 | nM | 4.04 | Cytotoxicity against human HO8910 cells after 2 days by alamar blue assay | 22093761 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22093761 | 10.1016/j.ejmech.2011.10.050 | HEK293 | 2 |
| 22093761 | 10.1016/j.ejmech.2011.10.050 | NON-PROTEIN TARGET | 1 |
| 22093761 | 10.1016/j.ejmech.2011.10.050 | SGC-7901 | 1 |
| 22093761 | 10.1016/j.ejmech.2011.10.050 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine