Compound Detail
CHEMBL198350
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Basic Information
| ChEMBL ID | CHEMBL198350 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JLLIFBMHDVFYPM-UHFFFAOYSA-N |
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
289.8
MW (Da)
2.51
ALogP
3
HBA
2
HBD
72.4
PSA (Ų)
0.35
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 6.82 | 6.2 | 150.0 | 3 |
| Histone deacetylase CHEMBL2095943 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 5.58 | 5.58 | 2600.0 | 2 |
| HCT-116 CHEMBL394 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.21 | 5.21 | 6100.0 | 1 |
| SUD4 CHEMBL613711 | IC50 | 5.12 | 5.12 | 7500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 150.0 | nM | 6.82 | Inhibition of HDAC in rat liver homogenate | 16420064 |
| Histone deacetylase | IC50 | = | 150.0 | nM | 6.82 | Inhibition of human liver HDAC | 18247554 |
| Histone deacetylase | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of HDAC in human leukemic CEM cells | 16420064 |
| Histone deacetylase | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of HDAC in human CEM cells | 18247554 |
| CCRF-CEM | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of human leukemic CEM cell viability | 16420064 |
| CCRF-CEM | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of human CEM cells assessed as viability | 18247554 |
| HCT-116 | IC50 | = | 3900.0 | nM | 5.41 | Inhibition of human colorectal cancer HCT116 cell viability | 16420064 |
| MCF7 | IC50 | = | 6100.0 | nM | 5.21 | Inhibition of human breast cancer MCF7 cell viability | 16420064 |
| SUD4 | IC50 | = | 7500.0 | nM | 5.12 | Inhibition of human lymphoma SUD4 cell viability | 16420064 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16420064 | 10.1021/jm051010j | Histone deacetylase | 2 |
| 18247554 | 10.1021/jm7011408 | Histone deacetylase | 2 |
| 16420064 | 10.1021/jm051010j | CCRF-CEM | 1 |
| 16420064 | 10.1021/jm051010j | HCT-116 | 1 |
| 16420064 | 10.1021/jm051010j | SUD4 | 1 |
| 16420064 | 10.1021/jm051010j | MCF7 | 1 |
| 18247554 | 10.1021/jm7011408 | CCRF-CEM | 1 |
Data from ChEMBL 36 via Core Engine