Compound Detail
CHEMBL4864279
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CNC(=O)N1N=C(c2ccc(C(=O)NCCCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)c2cc(OC)c(OC)cc2C[C@@H]1C
Basic Information
| ChEMBL ID | CHEMBL4864279 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IVABVTPEHGVCTD-XYXHBKGXSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
781.8
MW (Da)
2.15
ALogP
11
HBA
4
HBD
214.1
PSA (Ų)
0.15
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 7.6 | 7.235 | 24.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | IC50 | = | 24.9 | nM | 7.6 | Inhibition of recombinant human His-tagged BRD4 BD1 using biotin-labelled histon... | 34676032 |
| Bromodomain-containing protein 4 | IC50 | = | 136.0 | nM | 6.87 | 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