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Compound Detail

CHEMBL3356918

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O=C1CC[C@@H](C(=O)N[C@@H](CCCCCS)C(=O)Nc2ccccc2)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3356918
Phase Preclinical
Structure Type MOL
InChI Key YYSCXBPFYMVUDP-GJZGRUSLSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

363.5
MW (Da)
1.88
ALogP
4
HBA
4
HBD
87.3
PSA (Ų)
0.40
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H25N3O3S
MW 363.48
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.40

Activity Summary

IC50 7 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 9.0 9.0 1.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 7.89 7.89 13.0 1
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 7.82 7.82 15.0 1
Histone deacetylase 1
CHEMBL325
 IC50 7.62 7.62 24.0 1
Histone deacetylase 11
CHEMBL3310
 IC50 7.52 7.52 30.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 7.48 7.48 33.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 7.23 7.23 59.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 1.0 nM 9.0 Inhibition of HDAC6 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) sub... 25233084
Histone deacetylase 3 IC50 = 13.0 nM 7.89 Inhibition of HDAC3 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) sub... 25233084
Polyamine deacetylase HDAC10 IC50 = 15.0 nM 7.82 Inhibition of HDAC10 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) su... 25233084
Histone deacetylase 1 IC50 = 24.0 nM 7.62 Inhibition of HDAC1 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) sub... 25233084
Histone deacetylase 11 IC50 = 30.0 nM 7.52 Inhibition of HDAC11 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) su... 25233084
Histone deacetylase 2 IC50 = 33.0 nM 7.48 Inhibition of HDAC2 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) sub... 25233084
Histone deacetylase 8 IC50 = 59.0 nM 7.23 Inhibition of HDAC8 (unknown origin) using fluorogenic tetrapeptide RHK(Ac)K(Ac)... 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 2 1
25233084 10.1021/jm5008209 Histone deacetylase 1 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