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Compound Detail

CHEMBL3771296

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CCC(Sc1nc(C)cc(C)n1)C(=O)Nc1ncc(Cc2cccc3ccc(Cl)cc23)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3771296
Phase Preclinical
Structure Type MOL
InChI Key XKVFINSWDSPONS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

483.1
MW (Da)
6.46
ALogP
6
HBA
1
HBD
67.8
PSA (Ų)
0.24
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23ClN4OS2
MW 483.06
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.85

Activity Summary

IC50 1 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NAD-dependent protein deacetylase sirtuin-2
CHEMBL4462
 IC50 6.5 6.5 320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NAD-dependent protein deacetylase sirtuin-2 IC50 = 320.0 nM 6.5 Inhibition of N-terminal his6-tagged human SIRT2 (25 to 389 amino acids) using Z... 26696402

Literature References

PubMed DOI Target Context # Activities
26696402 10.1021/acs.jmedchem.5b01517 NAD-dependent protein deacetylase sirtuin-1 1
26696402 10.1021/acs.jmedchem.5b01517 NAD-dependent protein deacetylase sirtuin-2 1

Data from ChEMBL 36 via Core Engine