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Compound Detail

CHEMBL2425962

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CCc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1CCCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2425962
Phase Preclinical
Structure Type MOL
InChI Key OSGSDDYIACXJCX-ACCUITESSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

377.4
MW (Da)
3.11
ALogP
5
HBA
2
HBD
84.2
PSA (Ų)
0.38
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 C22H23N3O3
MW 377.44
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.81

Activity Summary

EC50 4 meas. best 5.18
IC50 4 meas. best 7.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 7.48 7.48 33.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 5.88 5.88 1330.0 1
Histone deacetylase 1
CHEMBL325
 IC50 5.5 5.5 3200.0 1
Histone deacetylase 11
CHEMBL3310
 IC50 5.25 5.25 5590.0 1
PC-12
CHEMBL612556
 EC50 5.18 5.17 6600.0 2
SH-SY5Y
CHEMBL614910
 EC50 5.0 4.965 10000.0 2

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 human recombinant HDAC6 expressed in baculovirus/sf9 cells using R... 23905680
Histone deacetylase 8 IC50 = 1330.0 nM 5.88 Inhibition of human recombinant HDAC8 expressed in baculovirus/sf9 cells using R... 23905680
Histone deacetylase 1 IC50 = 3200.0 nM 5.5 Inhibition of human recombinant HDAC1 expressed in baculovirus/sf9 cells using R... 23905680
Histone deacetylase 11 IC50 = 5590.0 nM 5.25 Inhibition of human recombinant HDAC11 expressed in baculovirus/sf9 cells using ... 23905680
PC-12 EC50 = 6600.0 nM 5.18 Induction of neurite outgrowth in rat PC12 cells after 5 days 23905680
PC-12 EC50 = 7000.0 nM 5.16 Increase of synaptic activity in rat PC12 cells after 5 days by fluorescence ass... 23905680
SH-SY5Y EC50 = 10000.0 nM 5.0 Increase of synaptic activity in human SH-SY5Y cells after 5 days by fluorescenc... 23905680
SH-SY5Y EC50 = 11700.0 nM 4.93 Induction of neurite outgrowth in human SH-SY5Y cells after 5 days 23905680

Literature References

PubMed DOI Target Context # Activities
23905680 10.1021/jm400564j PC-12 5
23905680 10.1021/jm400564j SH-SY5Y 3
23905680 10.1021/jm400564j Unchecked 2
23905680 10.1021/jm400564j Vero 1
23905680 10.1021/jm400564j ADMET 1
23905680 10.1021/jm400564j Poly [ADP-ribose] polymerase 1 1
23905680 10.1021/jm400564j Histone deacetylase 11 1
23905680 10.1021/jm400564j Histone deacetylase 6 1
23905680 10.1021/jm400564j Histone deacetylase 8 1
23905680 10.1021/jm400564j Histone deacetylase 2 1
23905680 10.1021/jm400564j Histone deacetylase 1 1

Data from ChEMBL 36 via Core Engine