Compound Detail
CHEMBL4164393
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COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3nn(CCO)c4ccccc34)c12
Basic Information
| ChEMBL ID | CHEMBL4164393 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ILAUBEDRHXVTGL-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
483.5
MW (Da)
4.79
ALogP
9
HBA
3
HBD
126.9
PSA (Ų)
0.31
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.01
Ki 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 8.01 | 8.01 | 9.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | Ki | = | 1.0 | nM | 9.0 | Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1... | 30015487 |
| Bromodomain-containing protein 4 | IC50 | = | 9.8 | nM | 8.01 | 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