Compound Detail
CHEMBL4878439
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Basic Information
| ChEMBL ID | CHEMBL4878439 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HYPXHDJBILNWLI-CQSZACIVSA-N |
2
Targets
6
Activities
1
Assay Types
19
PK Parameters
9
Publications
0
Known Names
Molecular Properties
450.5
MW (Da)
4.97
ALogP
8
HBA
0
HBD
84.4
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 7.4 | 7.04 | 39.8 | 5 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.6 | 4.6 | 25100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 467.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 367.0 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 23.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 20.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 27.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 277.44 | nM | Rattus norvegicus |
| Cmax | 392.86 | nM | Canis lupus familiaris |
| F | 51.0 | % | Mus musculus |
| F | 74.0 | % | Rattus norvegicus |
| F | 31.0 | % | Canis lupus familiaris |
| Fu | 0.1 | - | Mus musculus |
| Fu | 0.16 | - | Rattus norvegicus |
| Fu | 0.24 | - | Canis lupus familiaris |
| Fu | 0.17 | - | Homo sapiens |
| T1/2 | 1.2 | hr | Mus musculus |
| T1/2 | 1.4 | hr | Rattus norvegicus |
| T1/2 | 1.8 | hr | Canis lupus familiaris |
| Tmax | 1.0 | hr | Rattus norvegicus |
| Tmax | 0.75 | 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... | 34387088 |
| Bromodomain-containing protein 4 | IC50 | = | 39.81 | nM | 7.4 | Inhibition of BRD4 BD1 (unknown origin) measured by TR-FRET assay | 36378954 |
| 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 | = | 125.89 | nM | 6.9 | Inhibition of BRD4 BD2 (unknown origin) measured by TR-FRET assay | 36378954 |
| Bromodomain-containing protein 4 | IC50 | = | 316.23 | nM | 6.5 | Inhibition of BRD4 in human whole blood assessed as reduction in LPS-induced IL-... | 34387088 |
| Cytochrome P450 3A4 | IC50 | = | 25100.0 | nM | 4.6 | Inhibition of recombinant human CYP3A4 expressed in Escherichia coli using VG as... | 34387088 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34387088 | 10.1021/acs.jmedchem.1c00855 | ADMET | 30 |
| 34387088 | 10.1021/acs.jmedchem.1c00855 | Bromodomain-containing protein 4 | 5 |
| 34387088 | 10.1021/acs.jmedchem.1c00855 | Cytochrome P450 3A4 | 4 |
| 34387088 | 10.1021/acs.jmedchem.1c00855 | Cytochrome P450 2D6 | 2 |
| 34387088 | 10.1021/acs.jmedchem.1c00855 | CREB-binding protein | 2 |
| 36378954 | 10.1021/acs.jmedchem.2c01102 | Bromodomain-containing protein 4 | 2 |
| 34387088 | 10.1021/acs.jmedchem.1c00855 | Cytochrome P450 2C9 | 1 |
| 34387088 | 10.1021/acs.jmedchem.1c00855 | Cytochrome P450 1A2 | 1 |
| 34387088 | 10.1021/acs.jmedchem.1c00855 | Cytochrome P450 2C19 | 1 |
Data from ChEMBL 36 via Core Engine