Compound Detail
CHEMBL4644310
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Basic Information
| ChEMBL ID | CHEMBL4644310 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AYQUCQJYWKQBRS-GFCCVEGCSA-N |
2
Targets
6
Activities
1
Assay Types
5
PK Parameters
11
Publications
0
Known Names
Molecular Properties
339.4
MW (Da)
1.71
ALogP
4
HBA
2
HBD
80.2
PSA (Ų)
0.87
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 7.1 | 6.22 | 79.4 | 5 |
| Unchecked CHEMBL612545 | IC50 | 4.9 | 4.9 | 12589.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 72.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 1.5 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 0.87 | mL.min-1.g-1 | Homo sapiens |
| Fu | 0.27 | - | Rattus norvegicus |
| T1/2 | 0.4 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | IC50 | = | 79.43 | nM | 7.1 | Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (u... | 32702236 |
| Bromodomain-containing protein 4 | IC50 | = | 79.43 | nM | 7.1 | Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD2/BD... | 34232650 |
| Bromodomain-containing protein 4 | IC50 | = | 79.43 | nM | 7.1 | Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (u... | 34255512 |
| Bromodomain-containing protein 4 | IC50 | = | 12589.25 | nM | 4.9 | Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin... | 32702236 |
| Bromodomain-containing protein 4 | IC50 | = | 12589.25 | nM | 4.9 | Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD1/BD... | 34232650 |
| Unchecked | IC50 | = | 12589.25 | nM | 4.9 | Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD1 domain Y97A mutant (un... | 34255512 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32702236 | 10.1021/acs.jmedchem.0c00796 | ADMET | 6 |
| 32702236 | 10.1021/acs.jmedchem.0c00796 | No relevant target | 4 |
| 34232650 | 10.1021/acs.jmedchem.0c02155 | Bromodomain-containing protein 4 | 3 |
| 34255512 | 10.1021/acs.jmedchem.1c00365 | No relevant target | 3 |
| 32702236 | 10.1021/acs.jmedchem.0c00796 | Bromodomain-containing protein 4 | 2 |
| 34232650 | 10.1021/acs.jmedchem.0c02155 | No relevant target | 2 |
| 34255512 | 10.1021/acs.jmedchem.1c00365 | Unchecked | 2 |
| 32702236 | 10.1021/acs.jmedchem.0c00796 | Unchecked | 1 |
| 34232650 | 10.1021/acs.jmedchem.0c02155 | ADMET | 1 |
| 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