Compound Detail
CHEMBL4874801
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Basic Information
| ChEMBL ID | CHEMBL4874801 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VNTLEGVQLWKYEU-MRXNPFEDSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
472.6
MW (Da)
4.93
ALogP
9
HBA
1
HBD
100.1
PSA (Ų)
0.32
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 7.9 | 7.4333 | 12.6 | 3 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.1 | 5.1 | 7900.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.1 | 5.1 | 7900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | IC50 | = | 12.59 | nM | 7.9 | Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-termina... | 34387088 |
| Bromodomain-containing protein 4 | IC50 | = | 25.12 | nM | 7.6 | Inhibition of BRD4 in human PBMC assessed as reduction in LPS-induced IL-6 secre... | 34387088 |
| Bromodomain-containing protein 4 | IC50 | = | 158.49 | nM | 6.8 | Inhibition of BRD4 in human whole blood assessed as reduction in LPS-induced IL-... | 34387088 |
| Cytochrome P450 3A4 | IC50 | = | 7900.0 | nM | 5.1 | Inhibition of recombinant human CYP3A4 expressed in Escherichia coli using VG as... | 34387088 |
| Cytochrome P450 2C9 | IC50 | = | 7900.0 | nM | 5.1 | 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