Compound Detail
CHEMBL4749460
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Cn1cc(-c2ccccc2Cl)c2cc(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)[nH]c2c1=O
Basic Information
| ChEMBL ID | CHEMBL4749460 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JOTWCQOEGOFTBA-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
526.0
MW (Da)
4.95
ALogP
5
HBA
4
HBD
122.0
PSA (Ų)
0.23
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.31 | 7.31 | 48.8 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 6.99 | 6.84 | 101.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 48.8 | nM | 7.31 | Inhibition of HDAC1 (unknown origin) by fluorescence based assay | 33077265 |
| Bromodomain-containing protein 4 | IC50 | = | 101.6 | nM | 6.99 | Inhibition of His-tagged BRD4 bromodomain 1 (unknown origin) using [Lys (5,8,12,... | 33077265 |
| Bromodomain-containing protein 4 | IC50 | = | 206.3 | nM | 6.69 | 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