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Compound Detail

CHEMBL3356934

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O=C(CCCCCCS)NCc1cccc(OCc2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3356934
Phase Preclinical
Structure Type MOL
InChI Key IUGCCYATPOSLED-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

357.5
MW (Da)
4.76
ALogP
3
HBA
2
HBD
38.3
PSA (Ų)
0.45
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27NO2S
MW 357.52
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.74

Activity Summary

IC50 7 meas. best 6.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 8
CHEMBL3192
 IC50 6.04 6.04 904.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 5.75 5.75 1770.0 1
Histone deacetylase 11
CHEMBL3310
 IC50 5.74 5.74 1840.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 5.53 5.53 2950.0 1
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 5.52 5.52 2990.0 1
Histone deacetylase 1
CHEMBL325
 IC50 5.5 5.5 3160.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 4.85 4.85 14000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 8 IC50 = 904.0 nM 6.04 Inhibition of HDAC8 (unknown origin) using fluorogenic tetrapeptide RHK(Ac)K(Ac)... 25233084
Histone deacetylase 6 IC50 = 1770.0 nM 5.75 Inhibition of HDAC6 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) sub... 25233084
Histone deacetylase 11 IC50 = 1840.0 nM 5.74 Inhibition of HDAC11 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) su... 25233084
Histone deacetylase 3 IC50 = 2950.0 nM 5.53 Inhibition of HDAC3 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) sub... 25233084
Polyamine deacetylase HDAC10 IC50 = 2990.0 nM 5.52 Inhibition of HDAC10 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) su... 25233084
Histone deacetylase 1 IC50 = 3160.0 nM 5.5 Inhibition of HDAC1 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) sub... 25233084
Histone deacetylase 2 IC50 = 14000.0 nM 4.85 Inhibition of HDAC2 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) sub... 25233084

Literature References

PubMed DOI Target Context # Activities
25233084 10.1021/jm5008209 Polyamine deacetylase HDAC10 1
25233084 10.1021/jm5008209 Histone deacetylase 11 1
25233084 10.1021/jm5008209 Histone deacetylase 1 1
25233084 10.1021/jm5008209 Histone deacetylase 2 1
25233084 10.1021/jm5008209 Histone deacetylase 3 1
25233084 10.1021/jm5008209 Histone deacetylase 6 1
25233084 10.1021/jm5008209 Histone deacetylase 8 1

Data from ChEMBL 36 via Core Engine