Compound Detail
CHEMBL4874790
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Basic Information
| ChEMBL ID | CHEMBL4874790 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CUJZFENGTCXFNC-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
458.5
MW (Da)
4.37
ALogP
9
HBA
1
HBD
100.1
PSA (Ų)
0.34
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 7.5 | 6.9667 | 31.6 | 3 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.8 | 4.8 | 15800.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.5 | 4.5 | 31600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | IC50 | = | 31.62 | nM | 7.5 | Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-termina... | 34387088 |
| Bromodomain-containing protein 4 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of BRD4 in human PBMC assessed as reduction in LPS-induced IL-6 secre... | 34387088 |
| Bromodomain-containing protein 4 | IC50 | = | 398.11 | nM | 6.4 | Inhibition of BRD4 in human whole blood assessed as reduction in LPS-induced IL-... | 34387088 |
| Cytochrome P450 3A4 | IC50 | = | 15800.0 | nM | 4.8 | Inhibition of recombinant human CYP3A4 expressed in Escherichia coli using VG as... | 34387088 |
| Cytochrome P450 2C9 | IC50 | = | 31600.0 | nM | 4.5 | Inhibition of recombinant human CYP2C9 expressed in Escherichia coli using FCA a... | 34387088 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34387088 | 10.1021/acs.jmedchem.1c00855 | Bromodomain-containing protein 4 | 3 |
| 34387088 | 10.1021/acs.jmedchem.1c00855 | Cytochrome P450 3A4 | 1 |
| 34387088 | 10.1021/acs.jmedchem.1c00855 | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine