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Compound Detail

CHEMBL3237014

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CC(=O)c1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc(C#N)cc3)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3237014
Phase Preclinical
Structure Type MOL
InChI Key DHFJRLKZNDZRNH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
9
PK Parameters
7
Publications
0
Known Names

Molecular Properties

433.5
MW (Da)
3.84
ALogP
5
HBA
1
HBD
107.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19N3O4S
MW 433.49
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.98

Activity Summary

IC50 1 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NAD-dependent protein deacetylase sirtuin-2
CHEMBL4462
 IC50 5.14 5.14 7300.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 158.0 mL.min-1.g-1 Homo sapiens
CL 14.0 mL.min-1.g-1 Homo sapiens
CL 435.0 mL.min-1.g-1 Mus musculus
CL 19.0 mL.min-1.g-1 Mus musculus
T1/2 0.245 hr Homo sapiens
T1/2 2.717 hr Homo sapiens
T1/2 0.08833 hr Mus musculus
T1/2 2.05 hr Mus musculus
T1/2 3.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NAD-dependent protein deacetylase sirtuin-2 IC50 = 7300.0 nM 5.14 Inhibition of SIRT-2 (unknown origin) by fluorescence assay 24602787

Literature References

PubMed DOI Target Context # Activities
24602787 10.1016/j.ejmech.2014.02.003 ADMET 14
24602787 10.1016/j.ejmech.2014.02.003 NAD-dependent protein deacetylase sirtuin-2 4
24602787 10.1016/j.ejmech.2014.02.003 NAD-dependent protein deacetylase sirtuin-1 4
24602787 10.1016/j.ejmech.2014.02.003 NAD-dependent protein deacetylase sirtuin-3, mitochondrial 4
24602787 10.1016/j.ejmech.2014.02.003 Caco-2 3
24602787 10.1016/j.ejmech.2014.02.003 No relevant target 2
24602787 10.1016/j.ejmech.2014.02.003 Plasma 2

Data from ChEMBL 36 via Core Engine