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Compound Detail

CHEMBL447677

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CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL447677
Phase Preclinical
Structure Type BOTH
InChI Key RPADRBKCRCLQJX-LROMGURASA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

714.0
MW (Da)
0.34
ALogP
10
HBA
9
HBD
246.4
PSA (Ų)
0.05
QED
2
Ro5 Violations
25
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H55N9O6S2
MW 713.97
Aromatic Rings 1
Heavy Atoms 48
NP-Likeness -0.08

Activity Summary

IC50 7 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NAD-dependent protein deacetylase sirtuin-1
CHEMBL4506
 IC50 6.51 5.9967 310.0 3
NAD-dependent protein deacetylase sirtuin-2
CHEMBL4462
 IC50 5.2 5.13 6300.0 3
NAD-dependent protein deacylase sirtuin-6
CHEMBL2163182
 IC50 4.11 4.11 78000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NAD-dependent protein deacetylase sirtuin-1 IC50 = 310.0 nM 6.51 Inhibition of recombinant GST-tagged SIRT1 after 1 hr by Fluor de Lys-based fluo... 21895016
NAD-dependent protein deacetylase sirtuin-1 IC50 = 330.0 nM 6.48 Inhibition of recombinant SIRT1 preincubated for 5 mins before addition of subst... 19296597
NAD-dependent protein deacetylase sirtuin-2 IC50 = 6300.0 nM 5.2 Inhibition of recombinant GST-tagged SIRT2 after 1 hr by Fluor de Lys-based fluo... 21895016
NAD-dependent protein deacetylase sirtuin-2 IC50 = 6400.0 nM 5.19 Inhibition of recombinant SIRT2 preincubated for 5 mins before addition of subst... 19296597
NAD-dependent protein deacetylase sirtuin-1 IC50 = 10000.0 nM 5.0 Inhibition of GST-tagged SIRT1 expressed in Escherichia coli after 10 mins by Di... 19296597
NAD-dependent protein deacetylase sirtuin-2 IC50 = 10000.0 nM 5.0 Inhibition of GST-tagged SIRT2 expressed in Escherichia coli after 60 mins by Di... 19296597
NAD-dependent protein deacylase sirtuin-6 IC50 = 78000.0 nM 4.11 Inhibition of human recombinant SIRT6 assessed as 7-amino-4-methylcoumarin label... 24900419

Literature References

PubMed DOI Target Context # Activities
19296597 10.1021/jm801401k NAD-dependent protein deacetylase sirtuin-1 2
19296597 10.1021/jm801401k NAD-dependent protein deacetylase sirtuin-2 2
24900419 10.1021/ml300139n NAD-dependent protein deacylase sirtuin-6 2
21895016 10.1021/jm200590k NAD-dependent protein deacetylase sirtuin-1 1
21895016 10.1021/jm200590k NAD-dependent protein deacetylase sirtuin-2 1

Data from ChEMBL 36 via Core Engine