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

CHEMBL4451085

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
CCCNNC(=O)CCCCCCC(=O)Nc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4451085
Phase Preclinical
Structure Type MOL
InChI Key QDBUPYIRFBUJSV-UHFFFAOYSA-N
5
Targets
26
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

305.4
MW (Da)
3.00
ALogP
3
HBA
3
HBD
70.2
PSA (Ų)
0.43
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H27N3O2
MW 305.42
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.99

Activity Summary

IC50 25 meas. best 7.76
EC50 1 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 3
CHEMBL1829
 IC50 7.76 7.4638 17.2 8
Histone deacetylase 1
CHEMBL325
 IC50 7.38 7.0575 41.9 8
Histone deacetylase 2
CHEMBL1937
 IC50 6.9 6.6613 124.7 8
MV4-11
CHEMBL613835
 IC50 6.23 6.23 586.7 1
Hepatitis C virus
CHEMBL379
 EC50 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 3 IC50 = 17.19 nM 7.76 Inhibition of HDAC3 (unknown origin) preincubated for 90 mins 35580726
Histone deacetylase 3 IC50 = 17.72 nM 7.75 Inhibition of HDAC3 (unknown origin) preincubated for 120 mins 35580726
Histone deacetylase 3 IC50 = 20.26 nM 7.69 Inhibition of HDAC3 (unknown origin) 35580726
Histone deacetylase 3 IC50 = 20.26 nM 7.69 Inhibition of HDAC3 (unknown origin) 39092855
Histone deacetylase 3 IC50 = 22.88 nM 7.64 Inhibition of HDAC3 (unknown origin) preincubated for 60 mins 35580726
Histone deacetylase 3 IC50 = 30.14 nM 7.52 Inhibition of HDAC3 (unknown origin) preincubated for 30 mins 35580726
Histone deacetylase 1 IC50 = 41.85 nM 7.38 Inhibition of HDAC1 (unknown origin) preincubated for 90 mins 35580726
Histone deacetylase 1 IC50 = 45.19 nM 7.34 Inhibition of HDAC1 (unknown origin) 35580726
Histone deacetylase 1 IC50 = 45.19 nM 7.34 Inhibition of HDAC1 (unknown origin) 39092855
Histone deacetylase 1 IC50 = 48.4 nM 7.32 Inhibition of HDAC1 (unknown origin) preincubated for 120 mins 35580726
Histone deacetylase 3 IC50 = 58.24 nM 7.24 Inhibition of HDAC3 (unknown origin) preincubated for 5 mins 35580726
Histone deacetylase 1 IC50 = 62.94 nM 7.2 Inhibition of HDAC1 (unknown origin) preincubated for 60 mins 35580726
Histone deacetylase 1 IC50 = 89.21 nM 7.05 Inhibition of HDAC1 (unknown origin) preincubated for 30 mins 35580726
Histone deacetylase 2 IC50 = 124.7 nM 6.9 Inhibition of HDAC2 (unknown origin) 35580726
Histone deacetylase 2 IC50 = 124.7 nM 6.9 Inhibition of HDAC2 (unknown origin) 39092855
Histone deacetylase 2 IC50 = 145.6 nM 6.84 Inhibition of HDAC2 (unknown origin) preincubated for 120 mins 35580726
Histone deacetylase 2 IC50 = 162.8 nM 6.79 Inhibition of HDAC2 (unknown origin) preincubated for 90 mins 35580726
Histone deacetylase 1 IC50 = 175.6 nM 6.75 Inhibition of HDAC1 (unknown origin) preincubated for 5 mins 35580726
Histone deacetylase 2 IC50 = 214.0 nM 6.67 Inhibition of HDAC2 (unknown origin) preincubated for 60 mins 35580726
Histone deacetylase 2 IC50 = 303.7 nM 6.52 Inhibition of HDAC2 (unknown origin) preincubated for 30 mins 35580726

Literature References

PubMed DOI Target Context # Activities
35580726 10.1016/j.bmcl.2022.128797 Histone deacetylase 1 9
35580726 10.1016/j.bmcl.2022.128797 Histone deacetylase 2 9
35580726 10.1016/j.bmcl.2022.128797 Histone deacetylase 3 9
39092855 10.1021/acs.jmedchem.4c00541 Histone deacetylase 2 2
39092855 10.1021/acs.jmedchem.4c00541 Histone deacetylase 1 2
39092855 10.1021/acs.jmedchem.4c00541 Histone deacetylase 3 2
35580726 10.1016/j.bmcl.2022.128797 Histone deacetylase 5 1
35580726 10.1016/j.bmcl.2022.128797 MV4-11 1
35580726 10.1016/j.bmcl.2022.128797 Histone deacetylase 11 1
35580726 10.1016/j.bmcl.2022.128797 Polyamine deacetylase HDAC10 1
35580726 10.1016/j.bmcl.2022.128797 Histone deacetylase 9 1
35580726 10.1016/j.bmcl.2022.128797 Histone deacetylase 8 1
35580726 10.1016/j.bmcl.2022.128797 Histone deacetylase 7 1
35580726 10.1016/j.bmcl.2022.128797 Histone deacetylase 6 1
31201063 10.1016/j.bmcl.2019.06.006 Histone deacetylase 1 1
35580726 10.1016/j.bmcl.2022.128797 Histone deacetylase 4 1
31201063 10.1016/j.bmcl.2019.06.006 ADMET 1
31201063 10.1016/j.bmcl.2019.06.006 Huh-7 1
31201063 10.1016/j.bmcl.2019.06.006 Hepatitis C virus 1
31201063 10.1016/j.bmcl.2019.06.006 Histone deacetylase 3 1

Data from ChEMBL 36 via Core Engine