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Compound Detail

CHEMBL3593411

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CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2ccnc(c2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3593411
Phase Preclinical
Structure Type MOL
InChI Key YSQNJKVHVWRCPW-FXHDEUNJSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

490.6
MW (Da)
2.28
ALogP
8
HBA
3
HBD
109.8
PSA (Ų)
0.34
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H30N4O4S2
MW 490.65
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness 1.43

Activity Summary

IC50 9 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 8.66 8.66 2.2 1
Histone deacetylase 3
CHEMBL1829
 IC50 8.64 8.64 2.3 1
Histone deacetylase 2
CHEMBL1937
 IC50 8.36 8.36 4.4 1
Histone deacetylase 6
CHEMBL1865
 IC50 7.45 7.45 35.2 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.05 6.9775 90.0 4
Histone deacetylase 8
CHEMBL3192
 IC50 6.99 6.99 101.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 2.2 nM 8.66 Inhibition of recombinant full-length HDAC1 (unknown origin) using MAZ1600/MAZ16... 26054247
Histone deacetylase 3 IC50 = 2.31 nM 8.64 Inhibition of recombinant full-length HDAC3 (unknown origin) using MAZ1600/MAZ16... 26054247
Histone deacetylase 2 IC50 = 4.42 nM 8.36 Inhibition of recombinant full-length HDAC2 (unknown origin) using MAZ1600/MAZ16... 26054247
Histone deacetylase 6 IC50 = 35.16 nM 7.45 Inhibition of recombinant full-length HDAC6 (unknown origin) using MAZ1600/MAZ16... 26054247
NON-PROTEIN TARGET IC50 = 90.0 nM 7.05 Cytotoxicity against human NMC-797 cells assessed as cell viability after 48 hrs... 26054247
NON-PROTEIN TARGET IC50 = 93.11 nM 7.03 Cytotoxicity against human NMC-797 cells assessed as cell viability after 48 hrs... 26054247
Histone deacetylase 8 IC50 = 101.8 nM 6.99 Inhibition of recombinant full-length HDAC8 (unknown origin) using MAZ1600/MAZ16... 26054247
NON-PROTEIN TARGET IC50 = 120.0 nM 6.92 Cytotoxicity against human NMC-10326 cells assessed as cell viability after 48 h... 26054247
NON-PROTEIN TARGET IC50 = 122.18 nM 6.91 Cytotoxicity against human NMC-10326 cells assessed as cell viability after 48 h... 26054247

Literature References

PubMed DOI Target Context # Activities
26054247 10.1016/j.bmc.2015.03.063 NON-PROTEIN TARGET 4
26054247 10.1016/j.bmc.2015.03.063 Histone deacetylase 1 1
26054247 10.1016/j.bmc.2015.03.063 Histone deacetylase 2 1
26054247 10.1016/j.bmc.2015.03.063 Histone deacetylase 3 1
26054247 10.1016/j.bmc.2015.03.063 Histone deacetylase 6 1
26054247 10.1016/j.bmc.2015.03.063 Histone deacetylase 8 1

Data from ChEMBL 36 via Core Engine