Compound Detail
CHEMBL446446
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Basic Information
| ChEMBL ID | CHEMBL446446 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ABIVOOWWGYJNLV-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
2
PK Parameters
15
Publications
0
Known Names
Molecular Properties
262.7
MW (Da)
3.12
ALogP
1
HBA
2
HBD
58.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-1 CHEMBL4506 | IC50 | 6.91 | 6.6167 | 124.0 | 3 |
| NAD-dependent protein deacetylase HST2 CHEMBL5933 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| NAD-dependent protein deacetylase sirtuin-2 CHEMBL4462 | IC50 | 5.56 | 5.56 | 2770.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.0 | hr | Rattus norvegicus |
| T1/2 | 1.567 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-1 | IC50 | = | 124.0 | nM | 6.91 | Inhibitory activity against recombinant human SIRT1 expressed in Escherichia col... | 16335928 |
| NAD-dependent protein deacetylase sirtuin-1 | IC50 | = | 180.0 | nM | 6.75 | Inhibition of human full length SIRT1 expressed in DE3 cells by fluorimetric ass... | 19734050 |
| NAD-dependent protein deacetylase sirtuin-1 | IC50 | = | 652.0 | nM | 6.19 | Inhibitory activity against human SIRT1 by radiochemical Nicotinamide release as... | 16335928 |
| NAD-dependent protein deacetylase HST2 | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of yeast Hst2 by fluorimetric assay | 19734050 |
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 2770.0 | nM | 5.56 | Inhibitory activity against recombinant human SIRT2 expressed in Escherichia col... | 16335928 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16335928 | 10.1021/jm050522v | NAD-dependent protein deacetylase sirtuin-1 | 2 |
| 16335928 | 10.1021/jm050522v | Liver microsomes | 2 |
| 16335928 | 10.1021/jm050522v | NAD-dependent protein deacetylase sirtuin-2 | 1 |
| 16335928 | 10.1021/jm050522v | NAD-dependent protein deacetylase sirtuin-3, mitochondrial | 1 |
| 16335928 | 10.1021/jm050522v | Histone deacetylase | 1 |
| 16335928 | 10.1021/jm050522v | ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 | 1 |
| 16335928 | 10.1021/jm050522v | Cytochrome P450 3A4 | 1 |
| 16335928 | 10.1021/jm050522v | Cytochrome P450 2D6 | 1 |
| 16335928 | 10.1021/jm050522v | Cytochrome P450 2C9 | 1 |
| 16335928 | 10.1021/jm050522v | Cytochrome P450 2C19 | 1 |
| 16335928 | 10.1021/jm050522v | Cytochrome P450 1A2 | 1 |
| 16335928 | 10.1021/jm050522v | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 16335928 | 10.1021/jm050522v | Mus musculus | 1 |
| 19734050 | 10.1016/j.bmc.2009.07.073 | NAD-dependent protein deacetylase HST2 | 1 |
| 19734050 | 10.1016/j.bmc.2009.07.073 | NAD-dependent protein deacetylase sirtuin-1 | 1 |
Data from ChEMBL 36 via Core Engine