Compound Detail
CHEMBL3979548
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Basic Information
| ChEMBL ID | CHEMBL3979548 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BUTOBCFMBXPBLV-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
280.3
MW (Da)
3.12
ALogP
3
HBA
2
HBD
54.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 8.29 | 8.29 | 5.1 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 6.04 | 6.04 | 911.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.17 | 5.17 | 6790.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 4.92 | 4.92 | 11900.0 | 1 |
| Histone deacetylase 9 CHEMBL4145 | IC50 | 4.84 | 4.84 | 14500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 5.11 | nM | 8.29 | HDAC Activity Assay: HDAC assay is performed using fluorescently-labeled acetyla... | - |
| Histone deacetylase 8 | IC50 | = | 911.0 | nM | 6.04 | HDAC Activity Assay: HDAC assay is performed using fluorescently-labeled acetyla... | - |
| Histone deacetylase 1 | IC50 | = | 6790.0 | nM | 5.17 | HDAC Activity Assay: HDAC assay is performed using fluorescently-labeled acetyla... | - |
| Histone deacetylase 2 | IC50 | = | 11900.0 | nM | 4.92 | HDAC Activity Assay: HDAC assay is performed using fluorescently-labeled acetyla... | - |
| Histone deacetylase 9 | IC50 | = | 14500.0 | nM | 4.84 | HDAC Activity Assay: HDAC assay is performed using fluorescently-labeled acetyla... | - |
Data from ChEMBL 36 via Core Engine