Compound Detail
CHEMBL4456922
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Basic Information
| ChEMBL ID | CHEMBL4456922 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IWELMDBRVJWCNU-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
10
PK Parameters
9
Publications
0
Known Names
Molecular Properties
337.4
MW (Da)
3.14
ALogP
5
HBA
0
HBD
49.0
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 7.2 | 6.9 | 63.1 | 3 |
| Blood CHEMBL613416 | IC50 | 6.7 | 6.65 | 199.5 | 2 |
| Bromodomain adjacent to zinc finger domain protein 2A CHEMBL3108642 | IC50 | 6.5 | 6.5 | 316.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 82.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 149.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 8.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 17.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 97.0 | % | Canis lupus familiaris |
| Fu | 0.55 | - | Rattus norvegicus |
| Fu | 0.47 | - | Canis lupus familiaris |
| Fu | 0.4 | - | Homo sapiens |
| T1/2 | 3.8 | hr | Rattus norvegicus |
| T1/2 | 2.3 | hr | Canis lupus familiaris |
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 | Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay | 37967462 |
| Bromodomain-containing protein 4 | IC50 | = | 79.43 | nM | 7.1 | Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-termina... | 31904959 |
| Blood | IC50 | = | 199.53 | nM | 6.7 | Inhibition of LPS-induced IL6 production in human whole blood preincubated for 3... | 31904959 |
| Blood | IC50 | = | 251.19 | nM | 6.6 | Inhibition of LPS-induced MCP1 production in human whole blood preincubated for ... | 31904959 |
| Bromodomain adjacent to zinc finger domain protein 2A | IC50 | = | 316.23 | nM | 6.5 | Inhibition of BAZ2A (unknown origin) by TR-FRET assay | 31904959 |
| Bromodomain-containing protein 4 | IC50 | = | 398.11 | nM | 6.4 | Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay | 37967462 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31904959 | 10.1021/acs.jmedchem.9b01670 | ADMET | 18 |
| 31904959 | 10.1021/acs.jmedchem.9b01670 | No relevant target | 2 |
| 31904959 | 10.1021/acs.jmedchem.9b01670 | Blood | 2 |
| 37967462 | 10.1021/acs.jmedchem.3c00906 | No relevant target | 2 |
| 37967462 | 10.1021/acs.jmedchem.3c00906 | Bromodomain-containing protein 4 | 2 |
| 31904959 | 10.1021/acs.jmedchem.9b01670 | Bromodomain-containing protein 4 | 1 |
| 31904959 | 10.1021/acs.jmedchem.9b01670 | Bromodomain adjacent to zinc finger domain protein 2A | 1 |
| 31904959 | 10.1021/acs.jmedchem.9b01670 | Unchecked | 1 |
| 37967462 | 10.1021/acs.jmedchem.3c00906 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine