Compound Detail
CHEMBL4863631
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Basic Information
| ChEMBL ID | CHEMBL4863631 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GXHSEYWYHGZDGJ-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
289.7
MW (Da)
1.62
ALogP
6
HBA
2
HBD
96.7
PSA (Ų)
0.89
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.42
Kd 2 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nucleosome-remodeling factor subunit BPTF CHEMBL3085621 | Kd | 6.7 | 6.7 | 200.0 | 1 |
| Histone acetyltransferase KAT2B CHEMBL5500 | Kd | 6.52 | 6.52 | 300.0 | 1 |
| Nucleosome-remodeling factor subunit BPTF CHEMBL3085621 | IC50 | 6.42 | 6.42 | 380.0 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 4.15 | 4.15 | 71000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nucleosome-remodeling factor subunit BPTF | Kd | = | 200.0 | nM | 6.7 | Binding affinity to BPTF (unknown origin) by by BROMOscan method | 34515477 |
| Histone acetyltransferase KAT2B | Kd | = | 300.0 | nM | 6.52 | Binding affinity to PCAF (unknown origin) by BROMOscan method | 34515477 |
| Nucleosome-remodeling factor subunit BPTF | IC50 | = | 380.0 | nM | 6.42 | Inhibition of HIS9-tagged BPTF (unknown origin) expressed in Escherichia coli BL... | 34515477 |
| Bromodomain-containing protein 4 | IC50 | = | 71000.0 | nM | 4.15 | Inhibition of HIS9-tagged BRD4 (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 | Bromodomain-containing protein 4 | 1 |
| 34515477 | 10.1021/acs.jmedchem.1c01294 | Histone acetyltransferase KAT2B | 1 |
Data from ChEMBL 36 via Core Engine