Compound Detail
CHEMBL4172728
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COc1ccc2c(Nc3nc(C)nc4[nH]c5cc(-c6c(C)noc6C)c(OC)cc5c34)nn(C)c2c1
Basic Information
| ChEMBL ID | CHEMBL4172728 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZEDLFABLSIEZSO-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
483.5
MW (Da)
5.34
ALogP
9
HBA
2
HBD
115.9
PSA (Ų)
0.34
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.71
Ki 1 meas. best 7.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | Ki | 7.18 | 7.18 | 66.5 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 6.71 | 6.71 | 195.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | Ki | = | 66.5 | nM | 7.18 | Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1... | 30015487 |
| Bromodomain-containing protein 4 | IC50 | = | 195.9 | nM | 6.71 | Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1... | 30015487 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30015487 | 10.1021/acs.jmedchem.8b00483 | Bromodomain-containing protein 4 | 2 |
Data from ChEMBL 36 via Core Engine