Compound Detail
CHEMBL4576013
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Basic Information
| ChEMBL ID | CHEMBL4576013 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GQSCYKBEWZCIPW-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
11
PK Parameters
4
Publications
0
Known Names
Molecular Properties
341.4
MW (Da)
2.54
ALogP
6
HBA
0
HBD
58.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 7.4 | 7.4 | 39.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 37.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 63.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 5.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 9.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 46.0 | % | Canis lupus familiaris |
| F | 46.0 | % | Rattus norvegicus |
| Fu | 0.59 | - | Rattus norvegicus |
| Fu | 0.57 | - | Canis lupus familiaris |
| Fu | 0.37 | - | Homo sapiens |
| T1/2 | 3.2 | hr | Rattus norvegicus |
| T1/2 | 1.7 | 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 | = | 39.81 | nM | 7.4 | Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-termina... | 31904959 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31904959 | 10.1021/acs.jmedchem.9b01670 | ADMET | 19 |
| 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 |
Data from ChEMBL 36 via Core Engine