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Compound Detail

CHEMBL3353053

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Cn1cccc1C(=O)N1CCn2cc(C(=O)NO)cc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3353053
Phase Preclinical
Structure Type MOL
InChI Key HXYDFXUSMZJLIU-UHFFFAOYSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

288.3
MW (Da)
0.60
ALogP
5
HBA
2
HBD
79.5
PSA (Ų)
0.63
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H16N4O3
MW 288.31
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.52

Activity Summary

IC50 10 meas. best 7.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 7.48 7.32 33.0 2
Histone deacetylase 8
CHEMBL3192
 IC50 5.48 5.48 3300.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 5.07 5.07 8500.0 1
Histone deacetylase 1
CHEMBL325
 IC50 4.82 4.82 15000.0 1
Histone deacetylase 5
CHEMBL2563
 IC50 4.54 4.54 29000.0 1
Histone deacetylase 11
CHEMBL3310
 IC50 4.54 4.54 29000.0 1
Histone deacetylase 7
CHEMBL2716
 IC50 4.46 4.46 35000.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 4.41 4.41 39000.0 1
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 4.39 4.39 41000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 33.0 nM 7.48 Inhibition of recombinant N-GST-tagged HDAC6 (unknown origin) assessed as reduct... 25454270
Histone deacetylase 6 IC50 = 69.0 nM 7.16 Inhibition of HDAC6 in human HeLa cells assessed as reduction in K40 hyperacetyl... 25454270
Histone deacetylase 8 IC50 = 3300.0 nM 5.48 Inhibition of full length C-terminal 6x-His tagged human HDAC8 using Arg-His-Lys... 25454270
Histone deacetylase 3 IC50 = 8500.0 nM 5.07 Inhibition of full length C-terminal 6x-His tagged human HDAC3 using Arg-His-Lys... 25454270
Histone deacetylase 1 IC50 = 15000.0 nM 4.82 Inhibition of full length GST-tagged human HDAC1 using Arg-His-Lys-Lys(Ac) subst... 25454270
Histone deacetylase 5 IC50 = 29000.0 nM 4.54 Inhibition of C-terminal 6x-His tagged human HDAC5 (657 to 1123 residues) using ... 25454270
Histone deacetylase 11 IC50 = 29000.0 nM 4.54 Inhibition of full length N-terminal GST-tagged human HDAC11 using Arg-His-Lys-L... 25454270
Histone deacetylase 7 IC50 = 35000.0 nM 4.46 Inhibition of N-terminal GST-tagged human HDAC7 (518 to end residues) using fluo... 25454270
Histone deacetylase 2 IC50 = 39000.0 nM 4.41 Inhibition of full length C-terminal 6x-His tagged human HDAC2 using Arg-His-Lys... 25454270
Polyamine deacetylase HDAC10 IC50 = 41000.0 nM 4.39 Inhibition of N-terminal GST-tagged human HDAC10 (1 to 481 residues) using Arg-H... 25454270

Literature References

PubMed DOI Target Context # Activities
25454270 10.1016/j.bmcl.2014.10.022 Histone deacetylase 6 2
25454270 10.1016/j.bmcl.2014.10.022 Unchecked 2
25454270 10.1016/j.bmcl.2014.10.022 ADMET 2
25454270 10.1016/j.bmcl.2014.10.022 Histone deacetylase (HDAC1 and HDAC2) 1
25454270 10.1016/j.bmcl.2014.10.022 Histone deacetylase 1 1
25454270 10.1016/j.bmcl.2014.10.022 Histone deacetylase 2 1
25454270 10.1016/j.bmcl.2014.10.022 Histone deacetylase 3 1
25454270 10.1016/j.bmcl.2014.10.022 Histone deacetylase 4 1
25454270 10.1016/j.bmcl.2014.10.022 Histone deacetylase 5 1
25454270 10.1016/j.bmcl.2014.10.022 Histone deacetylase 7 1
25454270 10.1016/j.bmcl.2014.10.022 Histone deacetylase 8 1
25454270 10.1016/j.bmcl.2014.10.022 Polyamine deacetylase HDAC10 1
25454270 10.1016/j.bmcl.2014.10.022 Histone deacetylase 11 1
25454270 10.1016/j.bmcl.2014.10.022 No relevant target 1
25454270 10.1016/j.bmcl.2014.10.022 Liver microsome 1
25454270 10.1016/j.bmcl.2014.10.022 Liver 1

Data from ChEMBL 36 via Core Engine