Compound Detail
CHEMBL3970950
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Basic Information
| ChEMBL ID | CHEMBL3970950 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DUGDSZFLAKVUEC-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
217.2
MW (Da)
1.05
ALogP
4
HBA
2
HBD
67.2
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.96
EC50 1 meas. best 6.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.96 | 7.475 | 10.9 | 2 |
| Histone deacetylase 6 CHEMBL2878 | IC50 | 7.34 | 7.34 | 45.5 | 1 |
| Histone deacetylase 6 CHEMBL2878 | EC50 | 6.03 | 6.03 | 932.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.83 | 5.83 | 1470.0 | 1 |
| Histone deacetylase 1 CHEMBL4001 | IC50 | 5.16 | 5.16 | 6860.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 10.9 | nM | 7.96 | HDAC Activity Assay: HDAC assay is performed using fluorescently-labeled acetyla... | - |
| Histone deacetylase 6 | IC50 | = | 45.5 | nM | 7.34 | Inhibition of HDAC6 in mouse N2A cells | 32435374 |
| Histone deacetylase 6 | IC50 | = | 102.0 | nM | 6.99 | Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expresse... | 31710483 |
| Histone deacetylase 6 | EC50 | = | 932.0 | nM | 6.03 | Inhibition of HDAC6 in mouse N2A cells assessed as increase in alpha tubulin ace... | 32435374 |
| Histone deacetylase 1 | IC50 | = | 1470.0 | nM | 5.83 | HDAC Activity Assay: HDAC assay is performed using fluorescently-labeled acetyla... | - |
| Histone deacetylase 1 | IC50 | = | 6860.0 | nM | 5.16 | Inhibition of HDAC1 in mouse N2A cells | 32435374 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32435374 | 10.1021/acsmedchemlett.9b00560 | ADMET | 7 |
| 32435374 | 10.1021/acsmedchemlett.9b00560 | Histone deacetylase 6 | 4 |
| 31710483 | 10.1021/acs.jmedchem.9b01194 | Histone deacetylase 6 | 1 |
| 31710483 | 10.1021/acs.jmedchem.9b01194 | Unchecked | 1 |
| 32435374 | 10.1021/acsmedchemlett.9b00560 | Histone deacetylase 1 | 1 |
| 32435374 | 10.1021/acsmedchemlett.9b00560 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine