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Compound Detail

CHEMBL3770857

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Cc1cc(C)nc(SCC(=O)Nc2ncc(C(=O)Nc3cccc4ccccc34)s2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3770857
Phase Preclinical
Structure Type MOL
InChI Key ZQOTWMBOZHWDTG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

449.6
MW (Da)
4.69
ALogP
7
HBA
2
HBD
96.9
PSA (Ų)
0.33
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 C22H19N5O2S2
MW 449.56
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -2.22

Activity Summary

IC50 1 meas. best 4.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NAD-dependent protein deacetylase sirtuin-2
CHEMBL4462
 IC50 4.48 4.48 33000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NAD-dependent protein deacetylase sirtuin-2 IC50 = 33000.0 nM 4.48 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