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Compound Detail

CHEMBL4855963

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N#Cc1ccccc1CN1CC(C(N)=O)Oc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4855963
Phase Preclinical
Structure Type MOL
InChI Key GBALCFAHQLSVCN-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

293.3
MW (Da)
1.81
ALogP
4
HBA
1
HBD
79.3
PSA (Ų)
0.94
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15N3O2
MW 293.33
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.26

Activity Summary

IC50 6 meas. best 6.96
Ki 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NAD-dependent protein deacetylase sirtuin-1
CHEMBL4506
 IC50 6.96 5.9833 110.0 3
NAD-dependent protein deacetylase sirtuin-1
CHEMBL4506
 Ki 6.4 6.4 400.0 1
NAD-dependent protein deacetylase sirtuin-2
CHEMBL4462
 IC50 4.47 4.4067 34000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NAD-dependent protein deacetylase sirtuin-1 IC50 = 110.0 nM 6.96 Inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli B... 33876629
NAD-dependent protein deacetylase sirtuin-1 IC50 = 220.0 nM 6.66 Inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli B... 33876629
NAD-dependent protein deacetylase sirtuin-1 Ki = 400.0 nM 6.4 Uncompetitive inhibition of His6-tagged SIRT1 (unknown origin) expressed in Esch... 33876629
NAD-dependent protein deacetylase sirtuin-2 IC50 = 34000.0 nM 4.47 Inhibition of His6-tagged/TEV fused SIRT2 (unknown origin) expressed in Escheric... 33876629
NAD-dependent protein deacetylase sirtuin-2 IC50 = 37700.0 nM 4.42 Inhibition of His6-tagged/TEV fused SIRT2 (unknown origin) expressed in Escheric... 33876629
NAD-dependent protein deacetylase sirtuin-1 IC50 = 47300.0 nM 4.33 Inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli B... 33876629
NAD-dependent protein deacetylase sirtuin-2 IC50 = 47300.0 nM 4.33 Inhibition of His6-tagged/TEV fused SIRT2 (unknown origin) expressed in Escheric... 33876629

Literature References

PubMed DOI Target Context # Activities
33876629 10.1021/acs.jmedchem.1c00017 NAD-dependent protein deacetylase sirtuin-1 16
33876629 10.1021/acs.jmedchem.1c00017 NAD-dependent protein deacetylase sirtuin-2 4
33876629 10.1021/acs.jmedchem.1c00017 NAD-dependent protein deacetylase sirtuin-3, mitochondrial 4

Data from ChEMBL 36 via Core Engine