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Compound Detail

CHEMBL3236972

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CN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C#N)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3236972
Phase Preclinical
Structure Type MOL
InChI Key DBRNUXKHLDJKNE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
9
PK Parameters
8
Publications
0
Known Names

Molecular Properties

425.9
MW (Da)
4.29
ALogP
4
HBA
1
HBD
90.3
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16ClN3O3S
MW 425.90
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -2.26

Activity Summary

IC50 1 meas. best 5.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NAD-dependent protein deacetylase sirtuin-2
CHEMBL4462
 IC50 5.21 5.21 6100.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 222.0 mL.min-1.g-1 Homo sapiens
CL 17.0 mL.min-1.g-1 Homo sapiens
CL 406.0 mL.min-1.g-1 Mus musculus
CL 11.0 mL.min-1.g-1 Mus musculus
T1/2 0.1733 hr Homo sapiens
T1/2 2.217 hr Homo sapiens
T1/2 0.095 hr Mus musculus
T1/2 3.0 hr Mus musculus
T1/2 0.35 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 = 6100.0 nM 5.21 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-1 4
24602787 10.1016/j.ejmech.2014.02.003 NAD-dependent protein deacetylase sirtuin-3, mitochondrial 3
24602787 10.1016/j.ejmech.2014.02.003 Caco-2 3
24602787 10.1016/j.ejmech.2014.02.003 NAD-dependent protein deacetylase sirtuin-2 2
24602787 10.1016/j.ejmech.2014.02.003 Plasma 2
24602787 10.1016/j.ejmech.2014.02.003 No relevant target 2
24602787 10.1016/j.ejmech.2014.02.003 PC-12 1

Data from ChEMBL 36 via Core Engine