Compound Detail
CHEMBL4861491
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Basic Information
| ChEMBL ID | CHEMBL4861491 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CIUXKWFQVPTMEQ-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
323.2
MW (Da)
1.79
ALogP
5
HBA
2
HBD
72.9
PSA (Ų)
0.90
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 9.62
IC50 1 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 9 CHEMBL3108640 | Kd | 9.62 | 9.62 | 0.2 | 1 |
| Nucleosome-remodeling factor subunit BPTF CHEMBL3085621 | Kd | 8.03 | 8.03 | 9.3 | 1 |
| Histone acetyltransferase KAT2B CHEMBL5500 | Kd | 7.85 | 7.85 | 14.0 | 1 |
| Nucleosome-remodeling factor subunit BPTF CHEMBL3085621 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 9 | Kd | = | 0.24 | nM | 9.62 | Binding affinity to BRD9 (unknown origin) by BROMOscan method | 34515477 |
| Nucleosome-remodeling factor subunit BPTF | Kd | = | 9.3 | nM | 8.03 | Binding affinity to BPTF (unknown origin) by by BROMOscan method | 34515477 |
| Histone acetyltransferase KAT2B | Kd | = | 14.0 | nM | 7.85 | Binding affinity to PCAF (unknown origin) by BROMOscan method | 34515477 |
| Nucleosome-remodeling factor subunit BPTF | IC50 | = | 36.0 | nM | 7.44 | Inhibition of HIS9-tagged BPTF (unknown origin) expressed in Escherichia coli BL... | 34515477 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34515477 | 10.1021/acs.jmedchem.1c01294 | Nucleosome-remodeling factor subunit BPTF | 2 |
| 34515477 | 10.1021/acs.jmedchem.1c01294 | Histone acetyltransferase KAT2B | 1 |
| 34515477 | 10.1021/acs.jmedchem.1c01294 | Bromodomain-containing protein 9 | 1 |
Data from ChEMBL 36 via Core Engine