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Compound Detail

CHEMBL1089495

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O=C(CCCCCCC(=O)Nc1cccc(C(F)(F)F)c1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1089495
Phase Preclinical
Structure Type MOL
InChI Key ZOPUASBAPJLYBB-UHFFFAOYSA-N
11
Targets
11
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

332.3
MW (Da)
3.49
ALogP
3
HBA
3
HBD
78.4
PSA (Ų)
0.39
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H19F3N2O3
MW 332.32
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -1.08

Activity Summary

IC50 8 meas. best 8.22
EC50 3 meas. best 5.92

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 1
CHEMBL325
 IC50 7.2 7.2 63.0 1
Histone deacetylase 11
CHEMBL3310
 IC50 7.12 7.12 75.1 1
Histone deacetylase 8
CHEMBL3192
 IC50 6.95 6.95 113.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 6.78 6.78 165.0 1
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
CHEMBL2111363
 IC50 6.73 6.73 185.0 1
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 6.43 6.43 374.0 1
U-937
CHEMBL612794
 EC50 5.92 5.92 1200.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.6 5.6 2500.0 1
HT-29
CHEMBL384
 EC50 5.19 5.19 6400.0 1
SK-BR-3
CHEMBL613834
 EC50 4.58 4.58 26000.0 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 1 IC50 = 63.0 nM 7.2 Inhibition of human HDAC1 using RHKK(Ac) as substrate by fluorimetric analysis 24345446
Histone deacetylase 11 IC50 = 75.1 nM 7.12 Inhibition of human HDAC11 using RHKK(Ac) as substrate by fluorimetric analysis 24345446
Histone deacetylase 8 IC50 = 113.0 nM 6.95 Inhibition of human HDAC8 using RHK(Ac)K(Ac) as substrate by fluorimetric analys... 24345446
Histone deacetylase 2 IC50 = 165.0 nM 6.78 Inhibition of human HDAC2 using RHKK(Ac) as substrate by fluorimetric analysis 24345446
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) IC50 = 185.0 nM 6.73 Inhibition of human HDAC3/NCOR2 using RHKK(Ac) as substrate by fluorimetric anal... 24345446
Polyamine deacetylase HDAC10 IC50 = 374.0 nM 6.43 Inhibition of human HDAC10 using RHKK(Ac) as substrate by fluorimetric analysis 24345446
U-937 EC50 = 1200.0 nM 5.92 Antiproliferative activity against human U937 cells after 48 hrs by cell titer-g... 20218673
NON-PROTEIN TARGET IC50 = 2500.0 nM 5.6 Cytotoxicity against human H460 cells 24345446
HT-29 EC50 = 6400.0 nM 5.19 Antiproliferative activity against human HT-29 cells after 48 hrs by cell titer-... 20218673
SK-BR-3 EC50 = 26000.0 nM 4.58 Antiproliferative activity against human SK-BR-3 cells after 48 hrs by cell tite... 20218673

Literature References

PubMed DOI Target Context # Activities
20218673 10.1021/jm901358y U-937 1
20218673 10.1021/jm901358y HT-29 1
20218673 10.1021/jm901358y SK-BR-3 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