Compound Detail
CHEMBL3354000
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COC(=O)c1ccc(-c2ccc3c(c2)[C@H](Nc2ccc(F)cc2)C[C@H](C)N3C(C)=O)cc1
Basic Information
| ChEMBL ID | CHEMBL3354000 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LOCYBPVGKQMTII-UPCLLVRISA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
432.5
MW (Da)
5.58
ALogP
4
HBA
1
HBD
58.6
PSA (Ų)
0.55
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 6.1 | 6.1 | 794.3 | 1 |
| Bromodomain-containing protein 3 CHEMBL1795186 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Bromodomain-containing protein 2 CHEMBL1293289 | IC50 | 5.8 | 5.8 | 1584.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | IC50 | = | 794.33 | nM | 6.1 | Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD4 (... | 25249180 |
| Bromodomain-containing protein 3 | IC50 | = | 1000.0 | nM | 6.0 | Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD3 (... | 25249180 |
| Bromodomain-containing protein 2 | IC50 | = | 1584.89 | nM | 5.8 | Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD2 (... | 25249180 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25249180 | 10.1021/jm5010539 | Bromodomain-containing protein 2 | 1 |
| 25249180 | 10.1021/jm5010539 | Bromodomain-containing protein 3 | 1 |
| 25249180 | 10.1021/jm5010539 | Bromodomain-containing protein 4 | 1 |
| 25249180 | 10.1021/jm5010539 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine