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Compound Detail

CHEMBL3769999

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Cc1cc(C)nc(SC(C)C(=O)Nc2ncc(Cc3cccc4ccc(Cl)cc34)s2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3769999
Phase Preclinical
Structure Type MOL
InChI Key PIRPYLKLUKPUIS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

469.0
MW (Da)
6.07
ALogP
6
HBA
1
HBD
67.8
PSA (Ų)
0.27
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21ClN4OS2
MW 469.04
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -2.01

Activity Summary

IC50 1 meas. best 6.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NAD-dependent protein deacetylase sirtuin-2
CHEMBL4462
 IC50 6.27 6.27 540.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NAD-dependent protein deacetylase sirtuin-2 IC50 = 540.0 nM 6.27 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