Compound Detail
CHEMBL4097225
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Basic Information
| ChEMBL ID | CHEMBL4097225 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QBUISKDCOZPQPI-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
386.4
MW (Da)
2.72
ALogP
5
HBA
4
HBD
125.8
PSA (Ų)
0.39
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.01 | 4.01 | 98000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 240.0 | nM | 6.62 | Inhibition of human recombinant HDAC1 (1 to 482 residues) expressed in Baculovir... | 28885834 |
| HCT-116 | IC50 | = | 18000.0 | nM | 4.75 | Cytotoxicity in human HCT116 cells assessed as reduction in cell viability after... | 28885834 |
| HepG2 | IC50 | = | 23000.0 | nM | 4.64 | Cytotoxicity in human HepG2 cells assessed as reduction in cell viability after ... | 28885834 |
| MDA-MB-231 | IC50 | = | 98000.0 | nM | 4.01 | Cytotoxicity in human MDA-MB-231 cells assessed as reduction in cell viability a... | 28885834 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28885834 | 10.1021/acs.jmedchem.7b00467 | Nicotinamide phosphoribosyltransferase | 1 |
| 28885834 | 10.1021/acs.jmedchem.7b00467 | Histone deacetylase 1 | 1 |
| 28885834 | 10.1021/acs.jmedchem.7b00467 | HCT-116 | 1 |
| 28885834 | 10.1021/acs.jmedchem.7b00467 | MDA-MB-231 | 1 |
| 28885834 | 10.1021/acs.jmedchem.7b00467 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine