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Compound Detail

CHEMBL3986181

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CCCCc1nc2c(=O)n(C)c(=O)nc-2n(C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3986181
Phase Preclinical
Structure Type MOL
InChI Key GJAXXYHNKFOZTA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

249.3
MW (Da)
-0.28
ALogP
7
HBA
0
HBD
82.7
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H15N5O2
MW 249.27
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness -0.89

Activity Summary

IC50 1 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NAD-dependent protein deacetylase sirtuin-1
CHEMBL4506
 IC50 6.96 6.96 110.0 1

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 human SIRT1 using biotinylated peptide with an acetylated FLAG seq... 27153347

Literature References

PubMed DOI Target Context # Activities
27153347 10.1016/j.ejmech.2016.04.063 NAD-dependent protein deacetylase sirtuin-1 1
27153347 10.1016/j.ejmech.2016.04.063 NAD-dependent protein deacetylase sirtuin-2 1

Data from ChEMBL 36 via Core Engine