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Compound Detail

CHEMBL1631914

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COc1cc2cc(c1)COc1ccccc1NC(=O)[C@H](CCCCCC(=O)NO)OC/C=C\2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1631914
Phase Preclinical
Structure Type MOL
InChI Key LMOIMHSPFQECJG-YLNCNTMDSA-N
13
Targets
13
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

454.5
MW (Da)
4.08
ALogP
6
HBA
3
HBD
106.1
PSA (Ų)
0.33
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30N2O6
MW 454.52
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness 0.89

Activity Summary

IC50 13 meas. best 9.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 9.08 9.08 0.8 1
Histone deacetylase 11
CHEMBL3310
 IC50 7.64 7.64 22.9 1
Histone deacetylase 7
CHEMBL2716
 IC50 7.56 7.56 27.8 1
Histone deacetylase 1
CHEMBL325
 IC50 7.5 7.5 31.7 1
Histone deacetylase 3
CHEMBL1829
 IC50 7.25 7.25 55.7 1
Histone deacetylase 9
CHEMBL4145
 IC50 7.22 7.22 60.6 1
Histone deacetylase 5
CHEMBL2563
 IC50 7.21 7.21 62.2 1
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 7.2 7.2 62.5 1
Histone deacetylase 4
CHEMBL3524
 IC50 7.1 7.1 79.4 1
Histone deacetylase 2
CHEMBL1937
 IC50 6.8 6.8 158.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 6.7 6.7 198.0 1
HCT-116
CHEMBL394
 IC50 6.16 6.16 690.0 1
NCI-H460
CHEMBL396
 IC50 5.98 5.98 1050.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 0.84 nM 9.08 Inhibition of human HDAC6 by fluorimetric assay 21073160
Histone deacetylase 11 IC50 = 22.9 nM 7.64 Inhibition of human HDAC11 by fluorimetric assay 21073160
Histone deacetylase 7 IC50 = 27.8 nM 7.56 Inhibition of human HDAC7 by fluorimetric assay 21073160
Histone deacetylase 1 IC50 = 31.7 nM 7.5 Inhibition of human HDAC1 by fluorimetric assay 21073160
Histone deacetylase 3 IC50 = 55.7 nM 7.25 Inhibition of human HDAC3 by fluorimetric assay 21073160
Histone deacetylase 9 IC50 = 60.6 nM 7.22 Inhibition of human HDAC9 by fluorimetric assay 21073160
Histone deacetylase 5 IC50 = 62.2 nM 7.21 Inhibition of human HDAC5 by fluorimetric assay 21073160
Polyamine deacetylase HDAC10 IC50 = 62.5 nM 7.2 Inhibition of human HDAC10 by fluorimetric assay 21073160
Histone deacetylase 4 IC50 = 79.4 nM 7.1 Inhibition of human HDAC4 by fluorimetric assay 21073160
Histone deacetylase 2 IC50 = 158.0 nM 6.8 Inhibition of human HDAC2 by fluorimetric assay 21073160
Histone deacetylase 8 IC50 = 198.0 nM 6.7 Inhibition of human HDAC8 by fluorimetric assay 21073160
HCT-116 IC50 = 690.0 nM 6.16 Growth inhibition of human HCT116 cells after 48 hrs by SRB assay 21073160
NCI-H460 IC50 = 1050.0 nM 5.98 Growth inhibition of human H460 cells after 48 hrs by SRB 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