Compound Detail
CHEMBL5596020
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CC(=O)Nc1cc(-c2cn(C)c(=O)c3cc(CN4CCN(S(C)(=O)=O)C[C@H]4C)oc23)ccn1
Basic Information
| ChEMBL ID | CHEMBL5596020 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MCTBSAVNHXJNFR-CQSZACIVSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
473.6
MW (Da)
1.62
ALogP
8
HBA
1
HBD
117.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 7.2 | 6.695 | 63.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | IC50 | = | 63.0 | nM | 7.2 | Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay | 38876176 |
| Bromodomain-containing protein 4 | IC50 | = | 650.0 | nM | 6.19 | Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay | 38876176 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38876176 | 10.1016/j.bmcl.2024.129848 | Bromodomain-containing protein 4 | 3 |
| 38876176 | 10.1016/j.bmcl.2024.129848 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine