Compound Detail
CHEMBL5200542
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CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cc(-c4cc(C)c(OCCO)c(C)c4)oc23)c1
Basic Information
| ChEMBL ID | CHEMBL5200542 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NTRTUSHHLLPBQN-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
624.7
MW (Da)
6.29
ALogP
8
HBA
2
HBD
120.0
PSA (Ų)
0.19
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 9.25 | 9.235 | 0.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | IC50 | = | 0.56 | nM | 9.25 | Inhibition of C-terminal His6-tagged BRD4 BD1 (unknown origin) using H-YSGRGK(Ac... | 35333526 |
| Bromodomain-containing protein 4 | IC50 | = | 0.6 | nM | 9.22 | Inhibition of C-terminal His6-tagged BRD4 BD2 (unknown origin) using H-YSGRGK(Ac... | 35333526 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35333526 | 10.1021/acs.jmedchem.2c00100 | Bromodomain-containing protein 4 | 2 |
| 35333526 | 10.1021/acs.jmedchem.2c00100 | HFL1 | 1 |
| 35333526 | 10.1021/acs.jmedchem.2c00100 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine