Compound Detail
CHEMBL5413916
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Cc1cc(-c2nc3ccccc3n2C[C@@H]2CCCN(C(=O)C3CCN(C)CC3)C2)cn(C)c1=O
Basic Information
| ChEMBL ID | CHEMBL5413916 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KACJZUXQYMKNQA-HXUWFJFHSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
461.6
MW (Da)
3.29
ALogP
6
HBA
0
HBD
63.4
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 7.6 | 6.2 | 25.1 | 2 |
| Blood CHEMBL613416 | IC50 | 6.6 | 6.6 | 251.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | IC50 | = | 25.12 | nM | 7.6 | Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay | 37967462 |
| Blood | IC50 | = | 251.19 | nM | 6.6 | Inhibition of MCP-1 secretion in LPS-stimulated human whole blood | 37967462 |
| Bromodomain-containing protein 4 | IC50 | = | 15848.93 | nM | 4.8 | Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay | 37967462 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37967462 | 10.1021/acs.jmedchem.3c00906 | No relevant target | 2 |
| 37967462 | 10.1021/acs.jmedchem.3c00906 | Bromodomain-containing protein 4 | 2 |
| 37967462 | 10.1021/acs.jmedchem.3c00906 | Unchecked | 1 |
| 37967462 | 10.1021/acs.jmedchem.3c00906 | Blood | 1 |
Data from ChEMBL 36 via Core Engine