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Compound Detail

CHEMBL490736

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Cn1c(-c2ccccc2)c(Cc2c(O)ccc3ccccc23)c(=O)[nH]c1=S
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL490736
Phase Preclinical
Structure Type MOL
InChI Key BJYURHATIUNIIT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

374.5
MW (Da)
4.56
ALogP
4
HBA
2
HBD
58.0
PSA (Ų)
0.52
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 C22H18N2O2S
MW 374.47
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.31

Activity Summary

IC50 1 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NAD-dependent protein deacetylase sirtuin-2
CHEMBL4462
 IC50 4.7 4.7 20100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NAD-dependent protein deacetylase sirtuin-2 IC50 = 20100.0 nM 4.7 Inhibition of human recombinant SIRT2 19419202

Literature References

PubMed DOI Target Context # Activities
19419202 10.1021/jm8014298 NAD-dependent protein deacetylase sirtuin-1 2
19419202 10.1021/jm8014298 NAD-dependent protein deacetylase sirtuin-2 2

Data from ChEMBL 36 via Core Engine