Compound Detail
CHEMBL1957458
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Basic Information
| ChEMBL ID | CHEMBL1957458 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JJDCMTCOALMMMX-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
491.6
MW (Da)
3.15
ALogP
6
HBA
3
HBD
124.8
PSA (Ų)
0.36
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.3 | 7.3 | 50.0 | 2 |
| HCT-116 CHEMBL394 | IC50 | 6.29 | 6.29 | 510.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 6.17 | 6.17 | 670.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 8300.0 | nM | Mus musculus |
| T1/2 | 2.2 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 50.0 | nM | 7.3 | Inhibition of HDAC1 | 22321215 |
| Histone deacetylase 1 | IC50 | = | 50.0 | nM | 7.3 | Inhibition of HDAC1 (unknown origin) using Fluor de lys as substrate by fluoresc... | 37399711 |
| HCT-116 | IC50 | = | 510.0 | nM | 6.29 | Antiproliferative activity against human HCT116 cells after 3 days by WST-1 assa... | 22321215 |
| Histone deacetylase 2 | IC50 | = | 670.0 | nM | 6.17 | Inhibition of HDAC2 | 22321215 |
| Histone deacetylase 2 | IC50 | = | 670.0 | nM | 6.17 | Inhibition of HDAC2 (unknown origin) using Fluor de lys as substrate by fluoresc... | 37399711 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22321215 | 10.1016/j.bmcl.2012.01.053 | HCT-116 | 11 |
| 22321215 | 10.1016/j.bmcl.2012.01.053 | Mus musculus | 5 |
| 22321215 | 10.1016/j.bmcl.2012.01.053 | Histone deacetylase 1 | 2 |
| 22321215 | 10.1016/j.bmcl.2012.01.053 | Histone deacetylase 2 | 2 |
| 22321215 | 10.1016/j.bmcl.2012.01.053 | No relevant target | 1 |
| 37399711 | 10.1016/j.ejmech.2023.115613 | Histone deacetylase 1 | 1 |
| 37399711 | 10.1016/j.ejmech.2023.115613 | Histone deacetylase 2 | 1 |
Data from ChEMBL 36 via Core Engine