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Compound Detail

CHEMBL3593409

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CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2cccc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3593409
Phase Preclinical
Structure Type MOL
InChI Key USYOVMNNRIHXJQ-BEIBECRVSA-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 1.42

Activity Summary

IC50 9 meas. best 8.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 8.57 8.57 2.7 1
Histone deacetylase 3
CHEMBL1829
 IC50 8.51 8.51 3.1 1
Histone deacetylase 2
CHEMBL1937
 IC50 8.36 8.36 4.4 1
Histone deacetylase 6
CHEMBL1865
 IC50 7.31 7.31 48.5 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.66 6.595 220.0 4
Histone deacetylase 8
CHEMBL3192
 IC50 6.47 6.47 341.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 2.68 nM 8.57 Inhibition of recombinant full-length HDAC1 (unknown origin) using MAZ1600/MAZ16... 26054247
Histone deacetylase 3 IC50 = 3.07 nM 8.51 Inhibition of recombinant full-length HDAC3 (unknown origin) using MAZ1600/MAZ16... 26054247
Histone deacetylase 2 IC50 = 4.39 nM 8.36 Inhibition of recombinant full-length HDAC2 (unknown origin) using MAZ1600/MAZ16... 26054247
Histone deacetylase 6 IC50 = 48.55 nM 7.31 Inhibition of recombinant full-length HDAC6 (unknown origin) using MAZ1600/MAZ16... 26054247
NON-PROTEIN TARGET IC50 = 220.0 nM 6.66 Cytotoxicity against human NMC-797 cells assessed as cell viability after 48 hrs... 26054247
NON-PROTEIN TARGET IC50 = 221.82 nM 6.65 Cytotoxicity against human NMC-797 cells assessed as cell viability after 48 hrs... 26054247
NON-PROTEIN TARGET IC50 = 290.0 nM 6.54 Cytotoxicity against human NMC-10326 cells assessed as cell viability after 48 h... 26054247
NON-PROTEIN TARGET IC50 = 297.85 nM 6.53 Cytotoxicity against human NMC-10326 cells assessed as cell viability after 48 h... 26054247
Histone deacetylase 8 IC50 = 341.3 nM 6.47 Inhibition of recombinant full-length HDAC8 (unknown origin) using MAZ1600/MAZ16... 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 2
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