Compound Detail
CHEMBL4749464
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Cc1cccc(-c2cn(C)c(=O)c3[nH]c(C(=O)NCc4ccc(C(=O)Nc5ccccc5N)cc4)cc23)c1
Basic Information
| ChEMBL ID | CHEMBL4749464 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SWQSOOOMILGDNL-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
505.6
MW (Da)
4.61
ALogP
5
HBA
4
HBD
122.0
PSA (Ų)
0.25
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 7.28 | 7.13 | 52.8 | 2 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.26 | 7.26 | 54.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | IC50 | = | 52.8 | nM | 7.28 | Inhibition of His-tagged BRD4 bromodomain 1 (unknown origin) using [Lys (5,8,12,... | 33077265 |
| Histone deacetylase 1 | IC50 | = | 54.9 | nM | 7.26 | Inhibition of HDAC1 (unknown origin) by fluorescence based assay | 33077265 |
| Bromodomain-containing protein 4 | IC50 | = | 104.9 | nM | 6.98 | Inhibition of His-tagged BRD4 bromodomain 2 (unknown origin) using [Lys (5,8,12,... | 33077265 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33077265 | 10.1016/j.ejmech.2020.112868 | Bromodomain-containing protein 4 | 2 |
| 33077265 | 10.1016/j.ejmech.2020.112868 | Histone deacetylase 1 | 1 |
Data from ChEMBL 36 via Core Engine