Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3356919

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C1CC[C@@H](C(=O)N[C@H](CCCCCS)C(=O)Nc2ccccc2)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3356919
Phase Preclinical
Structure Type MOL
InChI Key YYSCXBPFYMVUDP-CABCVRRESA-N
7
Targets
7
Activities
1
Assay Types
1
PK Parameters
12
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 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 8.52 8.52 3.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 8.3 8.3 5.0 1
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 7.96 7.96 11.0 1
Histone deacetylase 1
CHEMBL325
 IC50 7.89 7.89 13.0 1
Histone deacetylase 11
CHEMBL3310
 IC50 7.85 7.85 14.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 7.11 7.11 78.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 6.55 6.55 281.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.75 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 3.0 nM 8.52 Inhibition of HDAC6 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) sub... 25233084
Histone deacetylase 3 IC50 = 5.0 nM 8.3 Inhibition of HDAC3 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) sub... 25233084
Polyamine deacetylase HDAC10 IC50 = 11.0 nM 7.96 Inhibition of HDAC10 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) su... 25233084
Histone deacetylase 1 IC50 = 13.0 nM 7.89 Inhibition of HDAC1 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) sub... 25233084
Histone deacetylase 11 IC50 = 14.0 nM 7.85 Inhibition of HDAC11 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) su... 25233084
Histone deacetylase 2 IC50 = 78.0 nM 7.11 Inhibition of HDAC2 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) sub... 25233084
Histone deacetylase 8 IC50 = 281.0 nM 6.55 Inhibition of HDAC8 (unknown origin) using fluorogenic tetrapeptide RHK(Ac)K(Ac)... 25233084

Literature References

PubMed DOI Target Context # Activities
25233084 10.1021/jm5008209 Hepatocyte 2
25233084 10.1021/jm5008209 ADMET 2
25233084 10.1021/jm5008209 Polyamine deacetylase HDAC10 1
25233084 10.1021/jm5008209 Histone deacetylase 11 1
25233084 10.1021/jm5008209 NON-PROTEIN TARGET 1
25233084 10.1021/jm5008209 Mus musculus 1
25233084 10.1021/jm5008209 Cholecystokinin receptor type A 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