Compound Detail
CHEMBL4866545
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CNC(=O)c1cc(C(=O)N[C@H]2CC[C@H](OC)CC2)n([C@@H](CO)c2ccccc2)n1
Basic Information
| ChEMBL ID | CHEMBL4866545 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SBUMKVHLQAZKMK-BXWFABGCSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
400.5
MW (Da)
1.51
ALogP
6
HBA
3
HBD
105.5
PSA (Ų)
0.65
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 6.8 | 6.8 | 158.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | IC50 | = | 158.49 | nM | 6.8 | Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (u... | 34255512 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34255512 | 10.1021/acs.jmedchem.1c00365 | No relevant target | 3 |
| 34255512 | 10.1021/acs.jmedchem.1c00365 | Unchecked | 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