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Compound Detail

CHEMBL3593407

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CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3593407
Phase Preclinical
Structure Type MOL
InChI Key CPERKRDUKGURNJ-BNVDZZMOSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

495.7
MW (Da)
1.92
ALogP
8
HBA
4
HBD
112.5
PSA (Ų)
0.38
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 C21H29N5O3S3
MW 495.70
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness 1.52

Activity Summary

IC50 9 meas. best 8.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 8.71 8.71 1.9 1
Histone deacetylase 3
CHEMBL1829
 IC50 8.59 8.59 2.6 1
Histone deacetylase 2
CHEMBL1937
 IC50 8.47 8.47 3.4 1
Histone deacetylase 6
CHEMBL1865
 IC50 6.99 6.99 102.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 6.59 6.59 255.3 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.76 5.34 1733.8 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 1.95 nM 8.71 Inhibition of recombinant full-length HDAC1 (unknown origin) using MAZ1600/MAZ16... 26054247
Histone deacetylase 3 IC50 = 2.59 nM 8.59 Inhibition of recombinant full-length HDAC3 (unknown origin) using MAZ1600/MAZ16... 26054247
Histone deacetylase 2 IC50 = 3.38 nM 8.47 Inhibition of recombinant full-length HDAC2 (unknown origin) using MAZ1600/MAZ16... 26054247
Histone deacetylase 6 IC50 = 102.0 nM 6.99 Inhibition of recombinant full-length HDAC6 (unknown origin) using MAZ1600/MAZ16... 26054247
Histone deacetylase 8 IC50 = 255.3 nM 6.59 Inhibition of recombinant full-length HDAC8 (unknown origin) using MAZ1600/MAZ16... 26054247
NON-PROTEIN TARGET IC50 = 1740.0 nM 5.76 Cytotoxicity against human NMC-797 cells assessed as cell viability after 48 hrs... 26054247
NON-PROTEIN TARGET IC50 = 1733.8 nM 5.76 Cytotoxicity against human NMC-797 cells assessed as cell viability after 48 hrs... 26054247
NON-PROTEIN TARGET IC50 = 11940.0 nM 4.92 Cytotoxicity against human NMC-10326 cells assessed as cell viability after 48 h... 26054247
NON-PROTEIN TARGET IC50 = 11939.88 nM 4.92 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