Compound Detail
CHEMBL3581659
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COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(C)nn(-c4ccccc4)c3C)c12
Basic Information
| ChEMBL ID | CHEMBL3581659 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBURYWYOIOYLEJ-UHFFFAOYSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
463.5
MW (Da)
6.47
ALogP
6
HBA
1
HBD
81.8
PSA (Ų)
0.32
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.52
Ki 2 meas. best 7.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | Ki | 7.01 | 7.0 | 98.1 | 2 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 6.52 | 6.51 | 301.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | Ki | = | 98.1 | nM | 7.01 | Displacement of FAM-labeled ZBA248 from BRD4 BD2 (333 to 460 amino acid residues... | 26080064 |
| Bromodomain-containing protein 4 | Ki | = | 103.0 | nM | 6.99 | Displacement of FAM-labeled ZBA248 from BRD4 BD1 (44 to 168 amino acid residues)... | 26080064 |
| Bromodomain-containing protein 4 | IC50 | = | 301.0 | nM | 6.52 | Displacement of FAM-labeled ZBA248 from BRD4 BD1 (44 to 168 amino acid residues)... | 26080064 |
| Bromodomain-containing protein 4 | IC50 | = | 316.0 | nM | 6.5 | Displacement of FAM-labeled ZBA248 from BRD4 BD2 (333 to 460 amino acid residues... | 26080064 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26080064 | 10.1021/acs.jmedchem.5b00613 | Bromodomain-containing protein 4 | 4 |
Data from ChEMBL 36 via Core Engine