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Compound Detail

CHEMBL3770903

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Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc4ccccc34)s2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3770903
Phase Preclinical
Structure Type MOL
InChI Key MENNDDDTIIZDDN-UHFFFAOYSA-N
2
Targets
17
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

420.6
MW (Da)
5.02
ALogP
6
HBA
1
HBD
67.8
PSA (Ų)
0.35
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 C22H20N4OS2
MW 420.56
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -2.11

Activity Summary

IC50 17 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NAD-dependent protein deacetylase sirtuin-2
CHEMBL4462
 IC50 6.92 6.3638 120.0 16
MCF7
CHEMBL387
 IC50 4.86 4.86 13700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NAD-dependent protein deacetylase sirtuin-2 IC50 = 120.0 nM 6.92 Inhibition of recombinant SIRT2 (unknown origin) deacetylase activity using Ac-R... 38484678
NAD-dependent protein deacetylase sirtuin-2 IC50 = 140.0 nM 6.85 Inhibition of human SIRT2 (25 to 389 amino acid residues) expressed in Escherich... 26874402
NAD-dependent protein deacetylase sirtuin-2 IC50 = 140.0 nM 6.85 Inhibition of SIRT2 deacylation activity (unknown origin) 31117516
NAD-dependent protein deacetylase sirtuin-2 IC50 = 210.0 nM 6.68 Inhibition of recombinant SIRT2 (unknown origin) using FAM-RHKK(Ac)LM as substra... 30885568
NAD-dependent protein deacetylase sirtuin-2 IC50 = 300.0 nM 6.52 Inhibition of human N-terminal His-tagged SIRT2 expressed in Escherichia coli us... 31144814
NAD-dependent protein deacetylase sirtuin-2 IC50 = 400.0 nM 6.4 Inhibition of human SIRT2 (25 to 389 residues) expressed in Escherichia coli BL2... 38484678
NAD-dependent protein deacetylase sirtuin-2 IC50 = 400.0 nM 6.4 Inhibition of N-terminal His6-tagged human Sirt2 (25 to 389 residues) using ZMAL... 36809707
NAD-dependent protein deacetylase sirtuin-2 IC50 = 400.0 nM 6.4 Inhibition of human sirtuin 2 (25 to 389 residues) assessed as inhibition of sub... 31496251
NAD-dependent protein deacetylase sirtuin-2 IC50 = 400.0 nM 6.4 Inhibition of human SIRT2 (25 to 389 residues) using (Z-Lys(Acetyl)-AMC) as subs... 28135086
NAD-dependent protein deacetylase sirtuin-2 IC50 = 440.0 nM 6.36 Inhibition of N-terminal his6-tagged human SIRT2 (25 to 389 amino acids) using Z... 26696402
NAD-dependent protein deacetylase sirtuin-2 IC50 = 440.0 nM 6.36 Inhibition of recombinant human His10-tagged Sirt2 (56 to 356 residues) expresse... 28379698
NAD-dependent protein deacetylase sirtuin-2 IC50 = 440.0 nM 6.36 Inhibition of human Sirt2 (25 to 389 residues) expressed in Escherichia coli BL2... 37902787
NAD-dependent protein deacetylase sirtuin-2 IC50 = 600.0 nM 6.22 Inhibition of SIRT2 deacetylation activity (unknown origin) using H3K9Ac ( 4 to ... 32061485
NAD-dependent protein deacetylase sirtuin-2 IC50 = 700.0 nM 6.16 Inhibition of recombinant human SIRT2 deacylation activity using Fluor de Lys Si... 31117516
NAD-dependent protein deacetylase sirtuin-2 IC50 = 3380.0 nM 5.47 Inhibition of recombinant His-tagged SIRT2 (56 to 356 residues) (unknown origin)... 29957526
NAD-dependent protein deacetylase sirtuin-2 IC50 = 3388.44 nM 5.47 Inhibition of recombinant His-tagged SIRT2 (56 to 356 residues) (unknown origin)... 29957526
MCF7 IC50 = 13700.0 nM 4.86 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability me... 30885568

Literature References

PubMed DOI Target Context # Activities
31117516 10.1021/acs.jmedchem.9b00315 NAD-dependent protein deacetylase sirtuin-2 6
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
38484678 10.1016/j.ejmech.2024.116302 NAD-dependent protein deacetylase sirtuin-2 3
26874402 10.1016/j.bmcl.2016.01.086 Unchecked 3
26696402 10.1021/acs.jmedchem.5b01517 NAD-dependent protein deacetylase sirtuin-2 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
31496251 10.1021/acs.jmedchem.9b00638 NAD-dependent protein deacetylase sirtuin-2 2
31496251 10.1021/acs.jmedchem.9b00638 NAD-dependent protein deacetylase 2
31117516 10.1021/acs.jmedchem.9b00315 NAD-dependent protein deacetylase sirtuin-3, mitochondrial 2
31117516 10.1021/acs.jmedchem.9b00315 NAD-dependent protein deacetylase sirtuin-1 2
29957526 10.1016/j.ejmech.2018.06.041 NAD-dependent protein deacetylase sirtuin-2 2
32061485 10.1016/j.bmc.2020.115353 NAD-dependent protein deacetylase sirtuin-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
26696402 10.1021/acs.jmedchem.5b01517 NAD-dependent protein deacetylase sirtuin-1 2
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
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1
28135086 10.1021/acs.jmedchem.6b01690 NAD-dependent protein deacetylase sirtuin-2 1
26874402 10.1016/j.bmcl.2016.01.086 NAD-dependent protein deacetylase sirtuin-3, mitochondrial 1

Data from ChEMBL 36 via Core Engine