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Compound Detail

CHEMBL4078721

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CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSCCS)OC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4078721
Phase Preclinical
Structure Type MOL
InChI Key WEFWTSUXXXOIID-RQRZMCCBSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

556.8
MW (Da)
3.08
ALogP
10
HBA
3
HBD
109.8
PSA (Ų)
0.20
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H32N4O4S4
MW 556.80
Aromatic Rings 1
Heavy Atoms 35
NP-Likeness 1.49

Activity Summary

IC50 8 meas. best 8.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 8.44 8.44 3.6 1
Histone deacetylase 1
CHEMBL325
 IC50 7.4 7.4 40.0 1
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
CHEMBL2111363
 IC50 7.37 7.37 43.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 7.05 7.05 90.0 1
MDA-MB-231
CHEMBL400
 IC50 6.32 6.32 480.0 1
HCT-116
CHEMBL394
 IC50 5.82 5.82 1500.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 5.55 5.55 2800.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 5.02 5.02 9600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyamine deacetylase HDAC10 IC50 = 3.6 nM 8.44 Inhibition of N-terminal GST-tagged/C-terminal His-tagged human HDAC10 (1 to 481... 28416100
Histone deacetylase 1 IC50 = 40.0 nM 7.4 Inhibition of recombinant full length C-terminal His/FLAG-tagged human HDAC1 exp... 28416100
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) IC50 = 43.0 nM 7.37 Inhibition of full length human C-terminal His-tagged HDAC3/N-terminal GST-tagge... 28416100
Histone deacetylase 2 IC50 = 90.0 nM 7.05 Inhibition of full length C-terminal FLAG-tagged human HDAC2 expressed in baculo... 28416100
MDA-MB-231 IC50 = 480.0 nM 6.32 Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... 28416100
HCT-116 IC50 = 1500.0 nM 5.82 Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ... 28416100
Histone deacetylase 6 IC50 = 2800.0 nM 5.55 Inhibition of full length N-terminal GST-tagged human HDAC6 expressed in baculov... 28416100
Histone deacetylase 8 IC50 = 9600.0 nM 5.02 Inhibition of full length C-terminal His-tagged human HDAC8 expressed in baculov... 28416100

Literature References

PubMed DOI Target Context # Activities
28416100 10.1016/j.bmc.2017.03.071 Unchecked 2
28416100 10.1016/j.bmc.2017.03.071 Histone deacetylase 2 1
28416100 10.1016/j.bmc.2017.03.071 Histone deacetylase 1 1
28416100 10.1016/j.bmc.2017.03.071 MDA-MB-231 1
28416100 10.1016/j.bmc.2017.03.071 HCT-116 1
28416100 10.1016/j.bmc.2017.03.071 Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) 1
28416100 10.1016/j.bmc.2017.03.071 Histone deacetylase 5 1
28416100 10.1016/j.bmc.2017.03.071 Histone deacetylase 6 1
28416100 10.1016/j.bmc.2017.03.071 Histone deacetylase 8 1
28416100 10.1016/j.bmc.2017.03.071 Polyamine deacetylase HDAC10 1

Data from ChEMBL 36 via Core Engine