Compound Detail
CHEMBL4453637
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CN1C[C@H](Nc2nc3cc[nH]c3c(=O)n2C)C[C@H](c2cccc(-c3ccccc3)c2)C1
Basic Information
| ChEMBL ID | CHEMBL4453637 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VLUKNXLIWHRPTB-LEWJYISDSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
413.5
MW (Da)
3.83
ALogP
5
HBA
2
HBD
66.0
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.6
Kd 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone acetyltransferase KAT2B CHEMBL5500 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| Histone acetyltransferase KAT2B CHEMBL5500 | Kd | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone acetyltransferase KAT2B | IC50 | = | 25.0 | nM | 7.6 | Inhibition of biotinylated peptide binding to human GST-tagged PCAF bromodomain ... | 30998845 |
| Histone acetyltransferase KAT2B | Kd | = | 100.0 | nM | 7.0 | Binding affinity to human N-terminal His-tagged PCAF by isothermal titration cal... | 30998845 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30998845 | 10.1021/acs.jmedchem.9b00096 | Histone acetyltransferase KAT2B | 3 |
Data from ChEMBL 36 via Core Engine