Compound Detail
CHEMBL4464353
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COc1cc(Cl)ccc1S(=O)(=O)Nc1ccc2c3c(cc(-c4cnn(C5CC5)c4)cc13)C(=O)N2C
Basic Information
| ChEMBL ID | CHEMBL4464353 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LBGAKLSVSSXPEQ-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
509.0
MW (Da)
5.09
ALogP
6
HBA
1
HBD
93.5
PSA (Ų)
0.39
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 7.43 | 6.895 | 37.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | IC50 | = | 37.5 | nM | 7.43 | Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant huma... | 31789032 |
| Bromodomain-containing protein 4 | IC50 | = | 434.9 | nM | 6.36 | Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant huma... | 31789032 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31789032 | 10.1021/acs.jmedchem.9b01010 | Bromodomain-containing protein 4 | 2 |
| 31789032 | 10.1021/acs.jmedchem.9b01010 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine