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Compound Detail

CHEMBL3098687

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

Basic Information

ChEMBL ID CHEMBL3098687
Phase Preclinical
Structure Type MOL
InChI Key NWDGFYIDKSNNQH-ROUUACIJSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
0.95
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 C22H32N4O5
MW 432.52
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness -0.09

Activity Summary

IC50 8 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 8.1 8.1 8.0 1
Histone deacetylase 1
CHEMBL325
 IC50 6.99 6.99 102.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 6.88 6.88 131.0 1
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 6.64 6.64 227.0 1
Histone deacetylase 11
CHEMBL3310
 IC50 6.58 6.58 262.0 1
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
CHEMBL2111363
 IC50 6.27 6.27 539.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 6.02 6.02 956.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.09 5.09 8200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 8.0 nM 8.1 Inhibition of human HDAC6 using RHKK(Ac) as substrate by fluorimetric analysis 24345446
Histone deacetylase 1 IC50 = 102.0 nM 6.99 Inhibition of human HDAC1 using RHKK(Ac) as substrate by fluorimetric analysis 24345446
Histone deacetylase 8 IC50 = 131.0 nM 6.88 Inhibition of human HDAC8 using RHK(Ac)K(Ac) as substrate by fluorimetric analys... 24345446
Polyamine deacetylase HDAC10 IC50 = 227.0 nM 6.64 Inhibition of human HDAC10 using RHKK(Ac) as substrate by fluorimetric analysis 24345446
Histone deacetylase 11 IC50 = 262.0 nM 6.58 Inhibition of human HDAC11 using RHKK(Ac) as substrate by fluorimetric analysis 24345446
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) IC50 = 539.0 nM 6.27 Inhibition of human HDAC3/NCOR2 using RHKK(Ac) as substrate by fluorimetric anal... 24345446
Histone deacetylase 2 IC50 = 956.0 nM 6.02 Inhibition of human HDAC2 using RHKK(Ac) as substrate by fluorimetric analysis 24345446
NON-PROTEIN TARGET IC50 = 8200.0 nM 5.09 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