Compound Detail
CHEMBL4858519
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CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3C[C@@H](O)C[C@@H]32)cc([C@@H](C)c2ccccc2)n1
Basic Information
| ChEMBL ID | CHEMBL4858519 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SBICOINJVJVSIX-DDGCZPKESA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
379.5
MW (Da)
2.09
ALogP
4
HBA
3
HBD
91.3
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 7.2 | 5.95 | 63.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | IC50 | = | 63.1 | nM | 7.2 | Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD2/BD... | 34232650 |
| Bromodomain-containing protein 4 | IC50 | = | 19952.62 | nM | 4.7 | Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD1/BD... | 34232650 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34232650 | 10.1021/acs.jmedchem.0c02155 | Bromodomain-containing protein 4 | 3 |
| 34232650 | 10.1021/acs.jmedchem.0c02155 | No relevant target | 2 |
| 34232650 | 10.1021/acs.jmedchem.0c02155 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine