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Compound Detail

CHEMBL3354221

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CC(=O)Nc1c(CCc2ccccc2)oc2c(Br)cc(Cl)cc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3354221
Phase Preclinical
Structure Type MOL
InChI Key ORPJTTYDGIUYCH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

420.7
MW (Da)
4.95
ALogP
3
HBA
1
HBD
59.3
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15BrClNO3
MW 420.69
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.28

Activity Summary

IC50 1 meas. best 4.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NAD-dependent protein deacetylase sirtuin-2
CHEMBL4462
 IC50 4.54 4.54 28700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NAD-dependent protein deacetylase sirtuin-2 IC50 = 28700.0 nM 4.54 Inhibition of recombinant GST-tagged sirtuin-2 (unknown origin) using KI179 as s... 25383691

Literature References

PubMed DOI Target Context # Activities
25383691 10.1021/jm500930h NAD-dependent protein deacetylase sirtuin-2 2

Data from ChEMBL 36 via Core Engine