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

CHEMBL4532181

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
CN1CCCC1c1cn(Cc2ccc(C(=O)NO)cc2)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4532181
Phase Preclinical
Structure Type MOL
InChI Key JTPYEZDXQILRLC-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
3.58
ALogP
4
HBA
2
HBD
57.5
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23N3O2
MW 349.43
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.76

Activity Summary

IC50 7 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 8.3 8.3 5.0 2
Histone deacetylase 6
CHEMBL1865
 IC50 6.9 6.9 125.9 1
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
CHEMBL2111363
 IC50 6.8 6.8 158.5 1
Histone deacetylase 1
CHEMBL325
 IC50 6.5 6.5 316.2 1
Histone deacetylase 8
CHEMBL3192
 IC50 6.4 6.4 398.1 1
Histone deacetylase 2
CHEMBL1937
 IC50 5.7 5.7 1995.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyamine deacetylase HDAC10 IC50 = 5.012 nM 8.3 Inhibition of tubastatin-Alexa647-tracer binding to recombinant GST-tagged HDAC1... 30964290
Polyamine deacetylase HDAC10 IC50 = 5.012 nM 8.3 Inhibition of dye-labeled tracer binding to HDAC10 (unknown origin) transfected ... 30964290
Histone deacetylase 6 IC50 = 125.89 nM 6.9 Inhibition of dye-labeled tracer binding to HDAC6 (unknown origin) transfected i... 30964290
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) IC50 = 158.49 nM 6.8 Inhibition of human recombinant full length C-terminal His-tagged HDAC3 (1 to 42... 30964290
Histone deacetylase 1 IC50 = 316.23 nM 6.5 Inhibition of recombinant full-length C-terminal FLAG-fused/His-tagged human HDA... 30964290
Histone deacetylase 8 IC50 = 398.11 nM 6.4 Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expresse... 30964290
Histone deacetylase 2 IC50 = 1995.26 nM 5.7 Inhibition of recombinant full-length C-terminal His-tagged human HDAC2 expresse... 30964290

Literature References

PubMed DOI Target Context # Activities
30964290 10.1021/acs.jmedchem.8b01936 Polyamine deacetylase HDAC10 3
30964290 10.1021/acs.jmedchem.8b01936 Histone deacetylase 6 2
30964290 10.1021/acs.jmedchem.8b01936 Unchecked 1
30964290 10.1021/acs.jmedchem.8b01936 Histone deacetylase 1 1
30964290 10.1021/acs.jmedchem.8b01936 Histone deacetylase 2 1
30964290 10.1021/acs.jmedchem.8b01936 Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) 1
30964290 10.1021/acs.jmedchem.8b01936 Histone deacetylase 8 1

Data from ChEMBL 36 via Core Engine