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Compound Detail

CHEMBL483477

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O=C(CCCCCCC(=O)NCCc1ccccc1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL483477
Phase Preclinical
Structure Type MOL
InChI Key CYDOMFOKDNLFNL-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

292.4
MW (Da)
2.19
ALogP
3
HBA
3
HBD
78.4
PSA (Ų)
0.35
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H24N2O3
MW 292.38
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.29

Activity Summary

IC50 9 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 7.6 7.6 25.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 6.42 6.42 376.0 1
Histone deacetylase 11
CHEMBL3310
 IC50 5.95 5.95 1130.0 1
Histone deacetylase 1
CHEMBL325
 IC50 5.94 5.94 1140.0 1
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 5.87 5.87 1350.0 1
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
CHEMBL2111363
 IC50 5.44 5.44 3610.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 5.29 5.29 5160.0 1
HeLa
CHEMBL399
 IC50 4.88 4.88 13300.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.74 4.74 18200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 25.0 nM 7.6 Inhibition of human HDAC6 using RHKK(Ac) as substrate by fluorimetric analysis 24345446
Histone deacetylase 8 IC50 = 376.0 nM 6.42 Inhibition of human HDAC8 using RHK(Ac)K(Ac) as substrate by fluorimetric analys... 24345446
Histone deacetylase 11 IC50 = 1130.0 nM 5.95 Inhibition of human HDAC11 using RHKK(Ac) as substrate by fluorimetric analysis 24345446
Histone deacetylase 1 IC50 = 1140.0 nM 5.94 Inhibition of human HDAC1 using RHKK(Ac) as substrate by fluorimetric analysis 24345446
Polyamine deacetylase HDAC10 IC50 = 1350.0 nM 5.87 Inhibition of human HDAC10 using RHKK(Ac) as substrate by fluorimetric analysis 24345446
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) IC50 = 3610.0 nM 5.44 Inhibition of human HDAC3/NCOR2 using RHKK(Ac) as substrate by fluorimetric anal... 24345446
Histone deacetylase 2 IC50 = 5160.0 nM 5.29 Inhibition of human HDAC2 using RHKK(Ac) as substrate by fluorimetric analysis 24345446
HeLa IC50 = 13300.0 nM 4.88 Antiproliferative activity against human HeLa cells after 4 hrs by WST-1 assay 18672316
NON-PROTEIN TARGET IC50 = 18200.0 nM 4.74 Cytotoxicity against human H460 cells 24345446

Literature References

PubMed DOI Target Context # Activities
18672316 10.1016/j.ejmech.2008.06.020 HeLa 1
18672316 10.1016/j.ejmech.2008.06.020 Histone deacetylase 1
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