Compound Detail
CHEMBL393242
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Basic Information
| ChEMBL ID | CHEMBL393242 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IHJROTPCROQIGM-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
346.4
MW (Da)
4.19
ALogP
5
HBA
2
HBD
80.9
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Histone deacetylase CHEMBL2093865 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.58 | 4.58 | 26000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 60.0 | nM | 7.22 | Inhibition of human recombinant HDAC1 | 17941625 |
| Histone deacetylase 2 | IC50 | = | 200.0 | nM | 6.7 | Inhibition of human recombinant HDAC2 | 17941625 |
| Histone deacetylase | IC50 | = | 900.0 | nM | 6.05 | Inhibition of HDAC in 293T cells | 17941625 |
| HCT-116 | IC50 | = | 900.0 | nM | 6.05 | Cytotoxicity against human HCT116 cells by MTT assay | 17941625 |
| ADMET | IC50 | = | 26000.0 | nM | 4.58 | Cytotoxicity against human mammary epithelial cells by MTT assay | 17941625 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17941625 | 10.1021/jm701079h | Histone deacetylase 1 | 1 |
| 17941625 | 10.1021/jm701079h | Histone deacetylase 2 | 1 |
| 17941625 | 10.1021/jm701079h | Histone deacetylase 3 | 1 |
| 17941625 | 10.1021/jm701079h | Histone deacetylase 8 | 1 |
| 17941625 | 10.1021/jm701079h | Histone deacetylase | 1 |
| 17941625 | 10.1021/jm701079h | HCT-116 | 1 |
| 17941625 | 10.1021/jm701079h | ADMET | 1 |
Data from ChEMBL 36 via Core Engine