Compound Detail
CHEMBL1957463
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Basic Information
| ChEMBL ID | CHEMBL1957463 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KVCLJRMRZPBUCP-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
501.6
MW (Da)
4.97
ALogP
7
HBA
3
HBD
97.0
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 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 |
| HCT-116 CHEMBL394 | IC50 | 6.31 | 6.31 | 490.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 6.13 | 6.13 | 740.0 | 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 HDAC1 | 22321215 |
| HCT-116 | IC50 | = | 490.0 | nM | 6.31 | Antiproliferative activity against human HCT116 cells after 3 days by WST-1 assa... | 22321215 |
| Histone deacetylase 2 | IC50 | = | 740.0 | nM | 6.13 | Inhibition of HDAC2 | 22321215 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22321215 | 10.1016/j.bmcl.2012.01.053 | HCT-116 | 1 |
| 22321215 | 10.1016/j.bmcl.2012.01.053 | Histone deacetylase 1 | 1 |
| 22321215 | 10.1016/j.bmcl.2012.01.053 | Histone deacetylase 2 | 1 |
| 22321215 | 10.1016/j.bmcl.2012.01.053 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine