Compound Detail
CHEMBL4574669
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Basic Information
| ChEMBL ID | CHEMBL4574669 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PUFPGLSWMMJNSE-LSDHHAIUSA-N |
3
Targets
5
Activities
2
Assay Types
8
PK Parameters
20
Publications
0
Known Names
Molecular Properties
395.5
MW (Da)
1.93
ALogP
7
HBA
2
HBD
84.4
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 7.11
IC50 2 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone acetyltransferase KAT2B CHEMBL5500 | IC50 | 8.15 | 7.54 | 7.0 | 2 |
| Histone acetyltransferase KAT2B CHEMBL5500 | Kd | 7.11 | 7.11 | 78.0 | 1 |
| Histone acetyltransferase KAT2A CHEMBL5501 | Kd | 6.98 | 6.98 | 105.0 | 1 |
| Nucleosome-remodeling factor subunit BPTF CHEMBL3085621 | Kd | 6.04 | 6.04 | 917.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2486.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2479.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 45.0 | mL.min-1.kg-1 | Homo sapiens |
| Cmax | 3585.7 | nM | Rattus norvegicus |
| F | 52.0 | % | Rattus norvegicus |
| Fu | 0.058 | - | Rattus norvegicus |
| T1/2 | 1.51 | hr | Rattus norvegicus |
| Tmax | 0.67 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone acetyltransferase KAT2B | IC50 | = | 7.0 | nM | 8.15 | Inhibition of biotinylated peptide binding to human GST-tagged PCAF bromodomain ... | 30998845 |
| Histone acetyltransferase KAT2B | Kd | = | 78.0 | nM | 7.11 | Binding affinity to human N-terminal His-tagged PCAF by isothermal titration cal... | 30998845 |
| Histone acetyltransferase KAT2A | Kd | = | 105.0 | nM | 6.98 | Binding affinity to human N-terminal His-tagged GCN5 by isothermal titration cal... | 30998845 |
| Histone acetyltransferase KAT2B | IC50 | = | 118.0 | nM | 6.93 | Inhibition of Halo-tagged histone H3.3 binding to N-terminal Nano luciferase-fus... | 30998845 |
| Nucleosome-remodeling factor subunit BPTF | Kd | = | 917.0 | nM | 6.04 | Binding affinity to human N-terminal His-tagged FALZ by isothermal titration cal... | 30998845 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30998845 | 10.1021/acs.jmedchem.9b00096 | MEF | 49 |
| 30998845 | 10.1021/acs.jmedchem.9b00096 | Unchecked | 29 |
| 30998845 | 10.1021/acs.jmedchem.9b00096 | ADMET | 8 |
| 30998845 | 10.1021/acs.jmedchem.9b00096 | Hepatocyte growth factor receptor | 7 |
| 30998845 | 10.1021/acs.jmedchem.9b00096 | Histone acetyltransferase KAT2B | 6 |
| 30998845 | 10.1021/acs.jmedchem.9b00096 | Tyrosine-protein kinase ABL1 | 6 |
| 30998845 | 10.1021/acs.jmedchem.9b00096 | Epidermal growth factor receptor | 5 |
| 30998845 | 10.1021/acs.jmedchem.9b00096 | PI3-kinase p110-alpha/p85-alpha | 5 |
| 30998845 | 10.1021/acs.jmedchem.9b00096 | Mast/stem cell growth factor receptor Kit | 5 |
| 30998845 | 10.1021/acs.jmedchem.9b00096 | Serine/threonine-protein kinase Chk2 | 3 |
| 30998845 | 10.1021/acs.jmedchem.9b00096 | Mitogen-activated protein kinase 1 | 3 |
| 30998845 | 10.1021/acs.jmedchem.9b00096 | Proto-oncogene tyrosine-protein kinase receptor Ret | 3 |
| 30998845 | 10.1021/acs.jmedchem.9b00096 | Nucleosome-remodeling factor subunit BPTF | 3 |
| 30998845 | 10.1021/acs.jmedchem.9b00096 | Proto-oncogene tyrosine-protein kinase Src | 3 |
| 30998845 | 10.1021/acs.jmedchem.9b00096 | Bromodomain-containing protein 4 | 3 |
| 30998845 | 10.1021/acs.jmedchem.9b00096 | Angiopoietin-1 receptor | 3 |
| 30998845 | 10.1021/acs.jmedchem.9b00096 | Platelet-derived growth factor receptor alpha | 3 |
| 30998845 | 10.1021/acs.jmedchem.9b00096 | Histone acetyltransferase KAT2A | 3 |
| 30998845 | 10.1021/acs.jmedchem.9b00096 | No relevant target | 2 |
| 30998845 | 10.1021/acs.jmedchem.9b00096 | Casein kinase II subunit alpha | 2 |
Data from ChEMBL 36 via Core Engine