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Compound Detail

CHEMBL5086240

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CC(C)(C)OC(=O)CC(O)/C=C/CCSSCC/C=C/C(O)CC(=O)OC(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5086240
Phase Preclinical
Structure Type MOL
InChI Key ZOTJPWIOCKAMRG-MKICQXMISA-N
5
Targets
7
Activities
1
Assay Types
12
PK Parameters
9
Publications
0
Known Names

Molecular Properties

462.7
MW (Da)
4.45
ALogP
8
HBA
2
HBD
93.1
PSA (Ų)
0.18
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H38O6S2
MW 462.67
Aromatic Rings 0
Heavy Atoms 30
NP-Likeness 0.56

Activity Summary

IC50 7 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 3
CHEMBL1829
 IC50 5.1 5.1 8000.0 1
Histone deacetylase 1
CHEMBL325
 IC50 5.06 5.06 8700.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 5.0 4.6667 10000.0 3
Histone deacetylase 8
CHEMBL3192
 IC50 4.96 4.96 11000.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 4.92 4.92 12000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 88.1 ng.hr.mL-1 Mus musculus
AUC 2019.0 ng.min/g Mus musculus
AUC 31091.0 ng.min/g Mus musculus
Cmax 283.57 nM Mus musculus
Cmax 82.5 ng/g Mus musculus
Cmax 530.0 ng/g Mus musculus
T1/2 0.7567 hr Mus musculus
T1/2 0.2233 hr Mus musculus
T1/2 0.6833 hr Mus musculus
Tmax 0.1667 hr Mus musculus
Tmax 0.1667 hr Mus musculus
Tmax 0.1667 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 3 IC50 = 8000.0 nM 5.1 Inhibition of HDAC3 in human DU-145 cells assessed as increase in histone H3 ace... 35133171
Histone deacetylase 1 IC50 = 8700.0 nM 5.06 Inhibition of HDAC1 in human DU-145 cells assessed as increase in histone H3 ace... 35133171
Histone deacetylase 2 IC50 = 10000.0 nM 5.0 Inhibition of recombinant human full-length HDAC2 preincubated for 20 mins with ... 35133171
Histone deacetylase 2 IC50 = 10000.0 nM 5.0 Inhibition of HDAC2 in human DU-145 cells assessed as increase in histone H3 ace... 35133171
Histone deacetylase 8 IC50 = 11000.0 nM 4.96 Inhibition of HDAC8 in human DU-145 cells assessed as increase in histone H3 ace... 35133171
Histone deacetylase 6 IC50 = 12000.0 nM 4.92 Inhibition of HDAC6 in human DU-145 cells assessed as increase in histone H3 ace... 35133171
Histone deacetylase 2 IC50 = 100000.0 nM 4.0 Inhibition of recombinant human full-length HDAC2 incubated for 10 mins by Glo-l... 35133171

Literature References

PubMed DOI Target Context # Activities
35133171 10.1021/acs.jmedchem.1c01928 ADMET 20
35133171 10.1021/acs.jmedchem.1c01928 DU-145 4
35133171 10.1021/acs.jmedchem.1c01928 Histone deacetylase 2 3
35133171 10.1021/acs.jmedchem.1c01928 Histone deacetylase 2
35133171 10.1021/acs.jmedchem.1c01928 Mus musculus 2
35133171 10.1021/acs.jmedchem.1c01928 Histone deacetylase 1 1
35133171 10.1021/acs.jmedchem.1c01928 Histone deacetylase 3 1
35133171 10.1021/acs.jmedchem.1c01928 Histone deacetylase 6 1
35133171 10.1021/acs.jmedchem.1c01928 Histone deacetylase 8 1

Data from ChEMBL 36 via Core Engine