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

CHEMBL3098688

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=C(CCCCC[C@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)NCCc1ccccc1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3098688
Phase Preclinical
Structure Type MOL
InChI Key FEANGDQVGBXDMV-DLBZAZTESA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

418.5
MW (Da)
0.56
ALogP
5
HBA
5
HBD
136.6
PSA (Ų)
0.19
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H30N4O5
MW 418.49
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -0.12

Activity Summary

IC50 8 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 8.22 8.22 6.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 7.5 7.5 31.6 1
Histone deacetylase 11
CHEMBL3310
 IC50 7.32 7.32 47.8 1
Histone deacetylase 1
CHEMBL325
 IC50 7.11 7.11 77.0 1
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
CHEMBL2111363
 IC50 6.84 6.84 144.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 6.75 6.75 180.0 1
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 6.68 6.68 210.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.31 5.31 4900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 6.0 nM 8.22 Inhibition of human HDAC6 using RHKK(Ac) as substrate by fluorimetric analysis 24345446
Histone deacetylase 8 IC50 = 31.6 nM 7.5 Inhibition of human HDAC8 using RHK(Ac)K(Ac) as substrate by fluorimetric analys... 24345446
Histone deacetylase 11 IC50 = 47.8 nM 7.32 Inhibition of human HDAC11 using RHKK(Ac) as substrate by fluorimetric analysis 24345446
Histone deacetylase 1 IC50 = 77.0 nM 7.11 Inhibition of human HDAC1 using RHKK(Ac) as substrate by fluorimetric analysis 24345446
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) IC50 = 144.0 nM 6.84 Inhibition of human HDAC3/NCOR2 using RHKK(Ac) as substrate by fluorimetric anal... 24345446
Histone deacetylase 2 IC50 = 180.0 nM 6.75 Inhibition of human HDAC2 using RHKK(Ac) as substrate by fluorimetric analysis 24345446
Polyamine deacetylase HDAC10 IC50 = 210.0 nM 6.68 Inhibition of human HDAC10 using RHKK(Ac) as substrate by fluorimetric analysis 24345446
NON-PROTEIN TARGET IC50 = 4900.0 nM 5.31 Cytotoxicity against human H460 cells 24345446

Literature References

PubMed DOI Target Context # Activities
24345446 10.1016/j.bmcl.2013.11.072 NON-PROTEIN TARGET 1
24345446 10.1016/j.bmcl.2013.11.072 Histone deacetylase 11 1
24345446 10.1016/j.bmcl.2013.11.072 Polyamine deacetylase HDAC10 1
24345446 10.1016/j.bmcl.2013.11.072 Histone deacetylase 8 1
24345446 10.1016/j.bmcl.2013.11.072 Histone deacetylase 6 1
24345446 10.1016/j.bmcl.2013.11.072 Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) 1
24345446 10.1016/j.bmcl.2013.11.072 Histone deacetylase 2 1
24345446 10.1016/j.bmcl.2013.11.072 Histone deacetylase 1 1

Data from ChEMBL 36 via Core Engine