Compound Detail
CHEMBL4081585
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Basic Information
| ChEMBL ID | CHEMBL4081585 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WJHMCLBLUFFBIF-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
426.5
MW (Da)
5.02
ALogP
6
HBA
0
HBD
43.1
PSA (Ų)
0.46
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CREB-binding protein CHEMBL5747 | IC50 | 7.19 | 7.18 | 64.0 | 3 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 17.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 39.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 71.0 | mL.min-1.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CREB-binding protein | IC50 | = | 64.0 | nM | 7.19 | TR FRET Binding Assay: His/Flag epitope tagged CBP was cloned, expressed, and pu... | - |
| CREB-binding protein | IC50 | = | 64.0 | nM | 7.19 | Binding Assay: His/Flag epitope tagged CBP was cloned, expressed, and purified t... | - |
| CREB-binding protein | IC50 | = | 69.0 | nM | 7.16 | Inhibition of His tagged recombinant CBP (unknown origin) by TR-FRET assay | 29155580 |
| Bromodomain-containing protein 4 | IC50 | = | 18000.0 | nM | 4.75 | Inhibition of His tagged recombinant BRD4 bromodomain 1 (unknown origin) by TR-F... | 29155580 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29155580 | 10.1021/acs.jmedchem.7b01372 | Liver | 3 |
| 29155580 | 10.1021/acs.jmedchem.7b01372 | CREB-binding protein | 1 |
| 29155580 | 10.1021/acs.jmedchem.7b01372 | Bromodomain-containing protein 4 | 1 |
| 29155580 | 10.1021/acs.jmedchem.7b01372 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine