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Compound Detail

CHEMBL3356933

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O=C1CCC[C@@H](C(=O)N[C@@H](CCCCCS)C(=O)NCc2ccc(C(F)(F)F)cc2)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3356933
Phase Preclinical
Structure Type MOL
InChI Key QVHKENDYYOPWET-IRXDYDNUSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

459.5
MW (Da)
2.97
ALogP
4
HBA
4
HBD
87.3
PSA (Ų)
0.32
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H28F3N3O3S
MW 459.53
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness -0.52

Activity Summary

IC50 7 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 8
CHEMBL3192
 IC50 7.64 7.64 23.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 6.86 6.86 139.0 1
Histone deacetylase 11
CHEMBL3310
 IC50 6.85 6.85 140.0 1
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 6.51 6.51 310.0 1
Histone deacetylase 1
CHEMBL325
 IC50 6.41 6.41 386.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 6.32 6.32 475.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 5.75 5.75 1770.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 8 IC50 = 23.0 nM 7.64 Inhibition of HDAC8 (unknown origin) using fluorogenic tetrapeptide RHK(Ac)K(Ac)... 25233084
Histone deacetylase 6 IC50 = 139.0 nM 6.86 Inhibition of HDAC6 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) sub... 25233084
Histone deacetylase 11 IC50 = 140.0 nM 6.85 Inhibition of HDAC11 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) su... 25233084
Polyamine deacetylase HDAC10 IC50 = 310.0 nM 6.51 Inhibition of HDAC10 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) su... 25233084
Histone deacetylase 1 IC50 = 386.0 nM 6.41 Inhibition of HDAC1 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) sub... 25233084
Histone deacetylase 3 IC50 = 475.0 nM 6.32 Inhibition of HDAC3 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) sub... 25233084
Histone deacetylase 2 IC50 = 1770.0 nM 5.75 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