Compound Detail
CHEMBL4871681
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Basic Information
| ChEMBL ID | CHEMBL4871681 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GFNFFYQQVRGJMR-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
8
PK Parameters
4
Publications
0
Known Names
Molecular Properties
309.4
MW (Da)
1.92
ALogP
3
HBA
2
HBD
71.1
PSA (Ų)
0.89
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 7.2 | 5.9 | 63.1 | 2 |
| Blood CHEMBL613416 | IC50 | 6.2 | 6.2 | 631.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 5.3 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 1.3 | mL.min-1.g-1 | Canis lupus familiaris |
| CL | 0.87 | mL.min-1.g-1 | Homo sapiens |
| CL | 12.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 343.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 29.0 | % | Rattus norvegicus |
| Fu | 13.0 | - | Rattus norvegicus |
| T1/2 | 0.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | IC50 | = | 63.1 | nM | 7.2 | Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD2/BD... | 34232650 |
| Blood | IC50 | = | 630.96 | nM | 6.2 | Inhibition of LPS-induced MCP1 production in human whole blood preincubated for ... | 34232650 |
| Bromodomain-containing protein 4 | IC50 | = | 25118.86 | nM | 4.6 | Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD1/BD... | 34232650 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34232650 | 10.1021/acs.jmedchem.0c02155 | ADMET | 10 |
| 34232650 | 10.1021/acs.jmedchem.0c02155 | Bromodomain-containing protein 4 | 3 |
| 34232650 | 10.1021/acs.jmedchem.0c02155 | No relevant target | 2 |
| 34232650 | 10.1021/acs.jmedchem.0c02155 | Blood | 1 |
Data from ChEMBL 36 via Core Engine