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Compound Detail

CHEMBL2431901

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Cn1cccc1C(=O)N1CCc2cc(C(=O)NO)ccc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2431901
Phase Preclinical
Structure Type MOL
InChI Key NNQAQGDSGCGFER-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

299.3
MW (Da)
1.34
ALogP
4
HBA
2
HBD
74.6
PSA (Ų)
0.65
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 C16H17N3O3
MW 299.33
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.59

Activity Summary

IC50 10 meas. best 7.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 7.44 7.06 36.0 4
Histone deacetylase 8
CHEMBL3192
 IC50 5.68 5.68 2100.0 2
Histone deacetylase 1
CHEMBL325
 IC50 4.35 4.35 45000.0 2
Histone deacetylase 3
CHEMBL1829
 IC50 4.34 4.34 46000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 36.0 nM 7.44 Inhibition of N-terminal GST-tagged recombinant HDAC6 (unknown origin) assessed ... 23964961
Histone deacetylase 6 IC50 = 36.0 nM 7.44 Inhibition of recombinant N-GST-tagged HDAC6 (unknown origin) assessed as reduct... 25454270
Histone deacetylase 6 IC50 = 210.0 nM 6.68 Inhibition of HDAC6 in human HeLa cells using acetyl tubulin as substrate assess... 23964961
Histone deacetylase 6 IC50 = 210.0 nM 6.68 Inhibition of HDAC6 in human HeLa cells assessed as reduction in K40 hyperacetyl... 25454270
Histone deacetylase 8 IC50 = 2100.0 nM 5.68 Inhibition of full length C-terminal His6x-tagged recombinant human HDAC8 expres... 23964961
Histone deacetylase 8 IC50 = 2100.0 nM 5.68 Inhibition of full length C-terminal 6x-His tagged human HDAC8 using Arg-His-Lys... 25454270
Histone deacetylase 1 IC50 = 45000.0 nM 4.35 Inhibition of full length GST-tagged recombinant human HDAC1 expressed in baculo... 23964961
Histone deacetylase 1 IC50 = 45000.0 nM 4.35 Inhibition of full length GST-tagged human HDAC1 using Arg-His-Lys-Lys(Ac) subst... 25454270
Histone deacetylase 3 IC50 = 46000.0 nM 4.34 Inhibition of full length C-terminal His6x-tagged recombinant human HDAC3 expres... 23964961
Histone deacetylase 3 IC50 = 46000.0 nM 4.34 Inhibition of full length C-terminal 6x-His tagged human HDAC3 using Arg-His-Lys... 25454270

Literature References

PubMed DOI Target Context # Activities
23964961 10.1021/jm400385r Histone deacetylase 6 3
23964961 10.1021/jm400385r Unchecked 2
23964961 10.1021/jm400385r Caco-2 2
23964961 10.1021/jm400385r No relevant target 2
25454270 10.1016/j.bmcl.2014.10.022 Histone deacetylase 6 2
25454270 10.1016/j.bmcl.2014.10.022 Histone deacetylase 11 1
25454270 10.1016/j.bmcl.2014.10.022 Histone deacetylase 1 1
25454270 10.1016/j.bmcl.2014.10.022 Histone deacetylase (HDAC1 and HDAC2) 1
25454270 10.1016/j.bmcl.2014.10.022 Unchecked 1
23964961 10.1021/jm400385r 72 kDa type IV collagenase 1
23964961 10.1021/jm400385r Matrix metalloproteinase-9 1
23964961 10.1021/jm400385r Matrix metalloproteinase-17 1
23964961 10.1021/jm400385r Histone deacetylase 2 1
23964961 10.1021/jm400385r Histone deacetylase 4 1
23964961 10.1021/jm400385r Histone deacetylase 5 1
23964961 10.1021/jm400385r Histone deacetylase 7 1
23964961 10.1021/jm400385r Polyamine deacetylase HDAC10 1
23964961 10.1021/jm400385r Histone deacetylase 11 1
23964961 10.1021/jm400385r Histone deacetylase 8 1
23964961 10.1021/jm400385r Histone deacetylase 1 1

Data from ChEMBL 36 via Core Engine