Compound Detail
CHEMBL4851953
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CNC(=O)N1N=C(c2ccc(N3CCN(C(=O)COCCOCCOCCOCC(=O)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)c2cc(OC)c(OC)cc2C[C@@H]1C
Basic Information
| ChEMBL ID | CHEMBL4851953 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GWBINRGPAVAQPT-FIMWSPJOSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
941.0
MW (Da)
1.80
ALogP
15
HBA
3
HBD
236.3
PSA (Ų)
0.11
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 7.73 | 7.42 | 18.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | IC50 | = | 18.6 | nM | 7.73 | Inhibition of recombinant human His-tagged BRD4 BD1 using biotin-labelled histon... | 34676032 |
| Bromodomain-containing protein 4 | IC50 | = | 78.4 | nM | 7.11 | Inhibition of recombinant human His-tagged BRD4 BD2 using biotin-labelled histon... | 34676032 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34676032 | 10.1021/acsmedchemlett.1c00487 | Bromodomain-containing protein 4 | 2 |
Data from ChEMBL 36 via Core Engine