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Compound Detail

CHEMBL3769988

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Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3ccccc3)s2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3769988
Phase Preclinical
Structure Type MOL
InChI Key LHMBJRUBDQYYSV-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

370.5
MW (Da)
3.87
ALogP
6
HBA
1
HBD
67.8
PSA (Ų)
0.53
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 C18H18N4OS2
MW 370.50
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -2.32

Activity Summary

IC50 4 meas. best 5.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NAD-dependent protein deacetylase sirtuin-2
CHEMBL4462
 IC50 5.43 5.43 3700.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NAD-dependent protein deacetylase sirtuin-2 IC50 = 3750.0 nM 5.43 Inhibition of N-terminal his6-tagged human SIRT2 (25 to 389 amino acids) using Z... 26696402
NAD-dependent protein deacetylase sirtuin-2 IC50 = 3750.0 nM 5.43 Inhibition of recombinant human His10-tagged Sirt2 (56 to 356 residues) expresse... 28379698
NAD-dependent protein deacetylase sirtuin-2 IC50 = 3700.0 nM 5.43 Inhibition of human sirtuin 2 (25 to 389 residues) assessed as inhibition of sub... 31496251
NAD-dependent protein deacetylase sirtuin-2 IC50 = 3700.0 nM 5.43 Inhibition of human Sirt2 (25 to 389 residues) expressed in Escherichia coli BL2... 37902787

Literature References

PubMed DOI Target Context # Activities
26696402 10.1021/acs.jmedchem.5b01517 NAD-dependent protein deacetylase sirtuin-1 2
31496251 10.1021/acs.jmedchem.9b00638 NAD-dependent protein deacetylase 2
31496251 10.1021/acs.jmedchem.9b00638 NAD-dependent protein deacetylase sirtuin-2 2
26696402 10.1021/acs.jmedchem.5b01517 NAD-dependent protein deacetylase sirtuin-2 1
28379698 10.1021/acs.jmedchem.6b01872 NAD-dependent protein deacetylase sirtuin-1 1
28379698 10.1021/acs.jmedchem.6b01872 NAD-dependent protein deacetylase sirtuin-2 1
28379698 10.1021/acs.jmedchem.6b01872 NAD-dependent protein deacetylase sirtuin-3, mitochondrial 1
37902787 10.1021/acs.jmedchem.3c01385 NAD-dependent protein deacetylase sirtuin-2 1

Data from ChEMBL 36 via Core Engine