Compound Detail
CHEMBL4095646
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Basic Information
| ChEMBL ID | CHEMBL4095646 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JATQFCGMMLNIJW-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
249.7
MW (Da)
2.05
ALogP
4
HBA
1
HBD
46.9
PSA (Ų)
0.91
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 9 CHEMBL3108640 | IC50 | 5.7 | 5.7 | 1995.3 | 1 |
| Histone acetyltransferase KAT2B CHEMBL5500 | IC50 | 4.9 | 4.9 | 12589.2 | 2 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 4.7 | 4.7 | 19952.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 9 | IC50 | = | 1995.26 | nM | 5.7 | Binding affinity to BRD9 (unknown origin) N-terminal bromodomain by TR-FRET assa... | 32410449 |
| Histone acetyltransferase KAT2B | IC50 | = | 12589.25 | nM | 4.9 | Displacement of GSK3103956A from FLAG-6 His-Halo tagged human PCAF bromodomain (... | 28002667 |
| Histone acetyltransferase KAT2B | IC50 | = | 12589.25 | nM | 4.9 | Binding affinity to PCAF (unknown origin) N-terminal bromodomain by TR-FRET assa... | 32410449 |
| Bromodomain-containing protein 4 | IC50 | = | 19952.62 | nM | 4.7 | Displacement of GSK3103956A from human BRD4 (1 to 477 residues) BD1 Y390A mutant... | 28002667 |
| Bromodomain-containing protein 4 | IC50 | = | 19952.62 | nM | 4.7 | Binding affinity to BRD4 (1) (unknown origin) N-terminal bromodomain by TR-FRET ... | 32410449 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32410449 | 10.1021/acs.jmedchem.0c00075 | Unchecked | 2 |
| 28002667 | 10.1021/acs.jmedchem.6b01566 | Histone acetyltransferase KAT2B | 1 |
| 28002667 | 10.1021/acs.jmedchem.6b01566 | Bromodomain-containing protein 4 | 1 |
| 28002667 | 10.1021/acs.jmedchem.6b01566 | No relevant target | 1 |
| 32410449 | 10.1021/acs.jmedchem.0c00075 | Bromodomain-containing protein 9 | 1 |
| 32410449 | 10.1021/acs.jmedchem.0c00075 | Histone acetyltransferase KAT2B | 1 |
| 32410449 | 10.1021/acs.jmedchem.0c00075 | Bromodomain-containing protein 4 | 1 |
| 32410449 | 10.1021/acs.jmedchem.0c00075 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine