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Compound Detail

CHEMBL1631912

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O=C(CCCCCC1OCCCCCCCOc2ccccc2NC1=O)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1631912
Phase Preclinical
Structure Type MOL
InChI Key HONLBMJVWSMASP-UHFFFAOYSA-N
13
Targets
13
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

392.5
MW (Da)
3.81
ALogP
5
HBA
3
HBD
96.9
PSA (Ų)
0.39
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H32N2O5
MW 392.50
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 0.01

Activity Summary

IC50 13 meas. best 8.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 8.03 8.03 9.4 1
Histone deacetylase 3
CHEMBL1829
 IC50 6.62 6.62 240.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 6.54 6.54 286.0 1
HCT-116
CHEMBL394
 IC50 6.46 6.46 350.0 1
Histone deacetylase 1
CHEMBL325
 IC50 6.36 6.36 439.0 1
Histone deacetylase 11
CHEMBL3310
 IC50 6.26 6.26 546.0 1
NCI-H460
CHEMBL396
 IC50 6.21 6.21 620.0 1
Histone deacetylase 5
CHEMBL2563
 IC50 6.16 6.16 695.0 1
Histone deacetylase 7
CHEMBL2716
 IC50 6.12 6.12 764.0 1
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 6.02 6.02 958.0 1
Histone deacetylase 9
CHEMBL4145
 IC50 5.98 5.98 1040.0 1
Histone deacetylase 4
CHEMBL3524
 IC50 5.9 5.9 1250.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 5.81 5.81 1540.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 9.38 nM 8.03 Inhibition of human HDAC6 by fluorimetric assay 21073160
Histone deacetylase 3 IC50 = 240.0 nM 6.62 Inhibition of human HDAC3 by fluorimetric assay 21073160
Histone deacetylase 8 IC50 = 286.0 nM 6.54 Inhibition of human HDAC8 by fluorimetric assay 21073160
HCT-116 IC50 = 350.0 nM 6.46 Growth inhibition of human HCT116 cells after 48 hrs by SRB assay 21073160
Histone deacetylase 1 IC50 = 439.0 nM 6.36 Inhibition of human HDAC1 by fluorimetric assay 21073160
Histone deacetylase 11 IC50 = 546.0 nM 6.26 Inhibition of human HDAC11 by fluorimetric assay 21073160
NCI-H460 IC50 = 620.0 nM 6.21 Growth inhibition of human H460 cells after 48 hrs by SRB assay 21073160
Histone deacetylase 5 IC50 = 695.0 nM 6.16 Inhibition of human HDAC5 by fluorimetric assay 21073160
Histone deacetylase 7 IC50 = 764.0 nM 6.12 Inhibition of human HDAC7 by fluorimetric assay 21073160
Polyamine deacetylase HDAC10 IC50 = 958.0 nM 6.02 Inhibition of human HDAC10 by fluorimetric assay 21073160
Histone deacetylase 9 IC50 = 1040.0 nM 5.98 Inhibition of human HDAC9 by fluorimetric assay 21073160
Histone deacetylase 4 IC50 = 1250.0 nM 5.9 Inhibition of human HDAC4 by fluorimetric assay 21073160
Histone deacetylase 2 IC50 = 1540.0 nM 5.81 Inhibition of human HDAC2 by fluorimetric assay 21073160

Literature References

PubMed DOI Target Context # Activities
21073160 10.1021/jm101092u Histone deacetylase 1 1
21073160 10.1021/jm101092u Histone deacetylase 2 1
21073160 10.1021/jm101092u Histone deacetylase 3 1
21073160 10.1021/jm101092u Histone deacetylase 8 1
21073160 10.1021/jm101092u Histone deacetylase 4 1
21073160 10.1021/jm101092u Histone deacetylase 5 1
21073160 10.1021/jm101092u Histone deacetylase 7 1
21073160 10.1021/jm101092u Histone deacetylase 9 1
21073160 10.1021/jm101092u Histone deacetylase 6 1
21073160 10.1021/jm101092u Polyamine deacetylase HDAC10 1
21073160 10.1021/jm101092u Histone deacetylase 11 1
21073160 10.1021/jm101092u NCI-H460 1
21073160 10.1021/jm101092u HCT-116 1

Data from ChEMBL 36 via Core Engine