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Compound Detail

CHEMBL2431862

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Cn1cccc1C(=O)NCc1ccc(C(=O)NO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2431862
Phase Preclinical
Structure Type MOL
InChI Key FOBBYTXDJVRRLB-UHFFFAOYSA-N
9
Targets
20
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

273.3
MW (Da)
1.07
ALogP
4
HBA
3
HBD
83.4
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H15N3O3
MW 273.29
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.46

Activity Summary

IC50 20 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 7.72 7.03 19.0 4
Histone deacetylase 8
CHEMBL3192
 IC50 6.16 6.16 690.0 2
Histone deacetylase 5
CHEMBL2563
 IC50 5.48 5.48 3300.0 2
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 5.43 5.43 3700.0 2
Histone deacetylase 3
CHEMBL1829
 IC50 5.35 5.35 4500.0 2
Histone deacetylase 7
CHEMBL2716
 IC50 5.34 5.34 4600.0 2
Histone deacetylase 1
CHEMBL325
 IC50 5.24 5.24 5800.0 2
Histone deacetylase 4
CHEMBL3524
 IC50 4.82 4.82 15000.0 2
Histone deacetylase 2
CHEMBL1937
 IC50 4.8 4.8 16000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 19.0 nM 7.72 Inhibition of recombinant N-GST-tagged HDAC6 (unknown origin) assessed as reduct... 25454270
Histone deacetylase 6 IC50 = 19.0 nM 7.72 Inhibition of N-terminal GST-tagged recombinant HDAC6 (unknown origin) assessed ... 23964961
Histone deacetylase 6 IC50 = 460.0 nM 6.34 Inhibition of HDAC6 in human HeLa cells using acetyl tubulin as substrate assess... 23964961
Histone deacetylase 6 IC50 = 460.0 nM 6.34 Inhibition of HDAC6 in human HeLa cells assessed as reduction in K40 hyperacetyl... 25454270
Histone deacetylase 8 IC50 = 690.0 nM 6.16 Inhibition of full length C-terminal His6x-tagged recombinant human HDAC8 expres... 23964961
Histone deacetylase 8 IC50 = 690.0 nM 6.16 Inhibition of full length C-terminal 6x-His tagged human HDAC8 using Arg-His-Lys... 25454270
Histone deacetylase 5 IC50 = 3300.0 nM 5.48 Inhibition of C-terminal His6x-tagged recombinant human HDAC5 (657 to 1123) expr... 23964961
Histone deacetylase 5 IC50 = 3300.0 nM 5.48 Inhibition of C-terminal 6x-His tagged human HDAC5 (657 to 1123 residues) using ... 25454270
Polyamine deacetylase HDAC10 IC50 = 3700.0 nM 5.43 Inhibition of N-terminal GST-tagged recombinant human HDAC10 (1 to 481) expresse... 23964961
Polyamine deacetylase HDAC10 IC50 = 3700.0 nM 5.43 Inhibition of N-terminal GST-tagged human HDAC10 (1 to 481 residues) using Arg-H... 25454270
Histone deacetylase 3 IC50 = 4500.0 nM 5.35 Inhibition of full length C-terminal His6x-tagged recombinant human HDAC3 expres... 23964961
Histone deacetylase 3 IC50 = 4500.0 nM 5.35 Inhibition of full length C-terminal 6x-His tagged human HDAC3 using Arg-His-Lys... 25454270
Histone deacetylase 7 IC50 = 4600.0 nM 5.34 Inhibition of N-terminal GST-tagged recombinant human HDAC7 (518) expressed in b... 23964961
Histone deacetylase 7 IC50 = 4600.0 nM 5.34 Inhibition of N-terminal GST-tagged human HDAC7 (518 to end residues) using fluo... 25454270
Histone deacetylase 1 IC50 = 5800.0 nM 5.24 Inhibition of full length GST-tagged recombinant human HDAC1 expressed in baculo... 23964961
Histone deacetylase 1 IC50 = 5800.0 nM 5.24 Inhibition of full length GST-tagged human HDAC1 using Arg-His-Lys-Lys(Ac) subst... 25454270
Histone deacetylase 4 IC50 = 15000.0 nM 4.82 Inhibition of N-terminal GST-tagged recombinant human HDAC4 (627 to 1085) expres... 23964961
Histone deacetylase 4 IC50 = 15000.0 nM 4.82 Inhibition of N-terminal GST-tagged human HDAC4 (627 to 1085 residues) using flu... 25454270
Histone deacetylase 2 IC50 = 16000.0 nM 4.8 Inhibition of full length C-terminal His6x-tagged recombinant human HDAC2 expres... 23964961
Histone deacetylase 2 IC50 = 16000.0 nM 4.8 Inhibition of full length C-terminal 6x-His tagged human HDAC2 using Arg-His-Lys... 25454270

Literature References

PubMed DOI Target Context # Activities
23964961 10.1021/jm400385r Histone deacetylase 6 4
23964961 10.1021/jm400385r Unchecked 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
23964961 10.1021/jm400385r Histone deacetylase 11 1
25454270 10.1016/j.bmcl.2014.10.022 Histone deacetylase 5 1
25454270 10.1016/j.bmcl.2014.10.022 Histone deacetylase 4 1
25454270 10.1016/j.bmcl.2014.10.022 Histone deacetylase 3 1
25454270 10.1016/j.bmcl.2014.10.022 Histone deacetylase 2 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 No relevant target 1
23964961 10.1021/jm400385r Histone deacetylase 8 1
23964961 10.1021/jm400385r Histone deacetylase 5 1
23964961 10.1021/jm400385r Polyamine deacetylase HDAC10 1
23964961 10.1021/jm400385r Histone deacetylase 3 1
23964961 10.1021/jm400385r Histone deacetylase 7 1
23964961 10.1021/jm400385r Histone deacetylase 1 1
23964961 10.1021/jm400385r Histone deacetylase 4 1

Data from ChEMBL 36 via Core Engine