Compound Detail
CHEMBL5423557
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Basic Information
| ChEMBL ID | CHEMBL5423557 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PIGNSYDOCOOONY-JXMROGBWSA-N |
4
Targets
4
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
307.3
MW (Da)
2.21
ALogP
4
HBA
3
HBD
95.1
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 6.49 | 6.49 | 325.0 | 1 |
| NIH3T3 CHEMBL614822 | IC50 | 5.3 | 5.3 | 5020.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 4.79 | 4.79 | 16200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 10.5 | mL.min-1.kg-1 | Homo sapiens |
| T1/2 | 1.263 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 28.0 | nM | 7.55 | Inhibition of human HDAC6 expressed in baculovirus expression system in Sf9 cell... | 37463500 |
| Histone deacetylase 8 | IC50 | = | 325.0 | nM | 6.49 | Inhibition of human HDAC8 expressed in baculovirus expression system in Sf9 cell... | 37463500 |
| NIH3T3 | IC50 | = | 5020.0 | nM | 5.3 | Antiproliferative activity against mouse NIH3T3 cells assessed as reduction in c... | 37463500 |
| Histone deacetylase 1 | IC50 | = | 16200.0 | nM | 4.79 | Inhibition of human HDAC1 expressed in baculovirus expression system in Sf9 cell... | 37463500 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37463500 | 10.1021/acs.jmedchem.3c00644 | Unchecked | 12 |
| 37463500 | 10.1021/acs.jmedchem.3c00644 | Histone deacetylase 6 | 9 |
| 37463500 | 10.1021/acs.jmedchem.3c00644 | NIH3T3 | 5 |
| 37463500 | 10.1021/acs.jmedchem.3c00644 | ADMET | 5 |
| 37463500 | 10.1021/acs.jmedchem.3c00644 | Histone deacetylase 8 | 3 |
| 37463500 | 10.1021/acs.jmedchem.3c00644 | Histone deacetylase 1 | 1 |
Data from ChEMBL 36 via Core Engine