Compound Detail
CHEMBL4092869
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Basic Information
| ChEMBL ID | CHEMBL4092869 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IQJLZXBIJVTIKV-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
377.5
MW (Da)
3.40
ALogP
4
HBA
4
HBD
92.1
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nicotinamide phosphoribosyltransferase CHEMBL1744525 | IC50 | 6.94 | 6.94 | 116.0 | 2 |
| HCT-116 CHEMBL394 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.8 | 5.8 | 1600.0 | 2 |
| HepG2 CHEMBL395 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 2300.0 | nM | Mus musculus |
| T1/2 | 1.8 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nicotinamide phosphoribosyltransferase | IC50 | = | 116.0 | nM | 6.94 | Inhibition of human recombinant NAMPT using NAM as substrate preincubated for 5 ... | 28885834 |
| Nicotinamide phosphoribosyltransferase | IC50 | = | 116.0 | nM | 6.94 | Inhibition of NAMPT (unknown origin) | 37413882 |
| HCT-116 | IC50 | = | 1000.0 | nM | 6.0 | Cytotoxicity in human HCT116 cells assessed as reduction in cell viability after... | 28885834 |
| Histone deacetylase 1 | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of human recombinant HDAC1 (1 to 482 residues) expressed in Baculovir... | 28885834 |
| Histone deacetylase 1 | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of human recombinant HDAC1 using Boc-Lys(Ac)-AMC as substrate preincu... | 37413882 |
| HepG2 | IC50 | = | 4200.0 | nM | 5.38 | Cytotoxicity in human HepG2 cells assessed as reduction in cell viability after ... | 28885834 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28885834 | 10.1021/acs.jmedchem.7b00467 | Mus musculus | 3 |
| 28885834 | 10.1021/acs.jmedchem.7b00467 | HCT-116 | 2 |
| 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 | MDA-MB-231 | 1 |
| 28885834 | 10.1021/acs.jmedchem.7b00467 | HepG2 | 1 |
| 37413882 | 10.1016/j.ejmech.2023.115607 | Nicotinamide phosphoribosyltransferase | 1 |
| 37413882 | 10.1016/j.ejmech.2023.115607 | Histone deacetylase 1 | 1 |
Data from ChEMBL 36 via Core Engine