Compound Detail
CHEMBL4868396
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CC[C@@H](c1ccccc1)n1nc(C(=O)NC)cc1C(=O)N[C@H]1[C@@H]2C[C@H](O)C[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL4868396 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IJYJMCWPKOTBOP-BSZJXLGXSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
382.5
MW (Da)
1.74
ALogP
5
HBA
3
HBD
96.2
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 7.9 | 7.9 | 12.6 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.3 | 4.3 | 50118.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | IC50 | = | 12.59 | nM | 7.9 | Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (u... | 34255512 |
| Unchecked | IC50 | = | 50118.72 | nM | 4.3 | Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD1 domain Y97A mutant (un... | 34255512 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34255512 | 10.1021/acs.jmedchem.1c00365 | Unchecked | 2 |
| 34255512 | 10.1021/acs.jmedchem.1c00365 | No relevant target | 2 |
| 34255512 | 10.1021/acs.jmedchem.1c00365 | Bromodomain-containing protein 4 | 1 |
| 34255512 | 10.1021/acs.jmedchem.1c00365 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine