Compound Detail
CHEMBL112265
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Basic Information
| ChEMBL ID | CHEMBL112265 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMLOFDJHJSQCSN-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
1
PK Parameters
13
Publications
0
Known Names
Molecular Properties
214.3
MW (Da)
2.07
ALogP
1
HBA
2
HBD
58.9
PSA (Ų)
0.75
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-1 CHEMBL4506 | IC50 | 5.83 | 5.7133 | 1470.0 | 3 |
| NAD-dependent protein deacetylase sirtuin-2 CHEMBL4462 | IC50 | 4.61 | 4.61 | 24800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | - | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-1 | IC50 | = | 1470.0 | nM | 5.83 | Inhibitory activity against recombinant human SIRT1 expressed in Escherichia col... | 16335928 |
| NAD-dependent protein deacetylase sirtuin-1 | IC50 | = | 1470.0 | nM | 5.83 | Inhibition of recombinant SIRT1 (unknown origin) assessed as deacetylation activ... | 27153347 |
| NAD-dependent protein deacetylase sirtuin-1 | IC50 | = | 3300.0 | nM | 5.48 | Inhibitory activity against human SIRT1 by radiochemical Nicotinamide release as... | 16335928 |
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 24800.0 | nM | 4.61 | 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 | 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 | Liver microsomes | 1 |
| 27153347 | 10.1016/j.ejmech.2016.04.063 | NAD-dependent protein deacetylase sirtuin-1 | 1 |
Data from ChEMBL 36 via Core Engine