Compound Detail
CHEMBL4851125
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Basic Information
| ChEMBL ID | CHEMBL4851125 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DVKQGZOFSIHMCB-KRWDZBQOSA-N |
3
Targets
4
Activities
1
Assay Types
7
PK Parameters
5
Publications
0
Known Names
Molecular Properties
336.4
MW (Da)
2.46
ALogP
3
HBA
2
HBD
67.4
PSA (Ų)
0.90
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 7.7 | 6.25 | 19.9 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.7 | 7.7 | 19.9 | 1 |
| Blood CHEMBL613416 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 2.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 0.7 | mL.min-1.g-1 | Canis lupus familiaris |
| CL | 0.5 | mL.min-1.g-1 | Homo sapiens |
| CL | 34.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 723.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 47.0 | % | 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 | = | 19.95 | nM | 7.7 | Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown... | 34260229 |
| Unchecked | IC50 | = | 19.95 | nM | 7.7 | Inhibition of LPS-induced MCP1 production in human PBMC cells incubated for 30 m... | 34260229 |
| Blood | IC50 | = | 100.0 | nM | 7.0 | Inhibition of LPS-induced MCP1 production in human whole blood incubated for 30 ... | 34260229 |
| Bromodomain-containing protein 4 | IC50 | = | 15848.93 | nM | 4.8 | Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin) incu... | 34260229 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34260229 | 10.1021/acs.jmedchem.1c00344 | ADMET | 9 |
| 34260229 | 10.1021/acs.jmedchem.1c00344 | Bromodomain-containing protein 4 | 2 |
| 34260229 | 10.1021/acs.jmedchem.1c00344 | No relevant target | 2 |
| 34260229 | 10.1021/acs.jmedchem.1c00344 | Unchecked | 2 |
| 34260229 | 10.1021/acs.jmedchem.1c00344 | Blood | 1 |
Data from ChEMBL 36 via Core Engine