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Compound Detail

CHEMBL2425961

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CCc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1CCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2425961
Phase Preclinical
Structure Type MOL
InChI Key AULBTEVAVDTQLP-PKNBQFBNSA-N
8
Targets
10
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

363.4
MW (Da)
2.72
ALogP
5
HBA
2
HBD
84.2
PSA (Ų)
0.40
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N3O3
MW 363.42
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.85

Activity Summary

IC50 6 meas. best 7.96
EC50 4 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 7.96 7.96 11.0 1
SH-SY5Y
CHEMBL614910
 EC50 6.05 5.505 900.0 2
Histone deacetylase 8
CHEMBL3192
 IC50 5.93 5.93 1180.0 1
Histone deacetylase 1
CHEMBL325
 IC50 5.92 5.92 1190.0 1
Histone deacetylase 11
CHEMBL3310
 IC50 5.53 5.53 2950.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 5.32 5.32 4810.0 1
PC-12
CHEMBL612556
 EC50 5.28 5.21 5300.0 2
Amyloid-beta precursor protein
CHEMBL2487
 IC50 5.17 5.17 6800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 11.0 nM 7.96 Inhibition of human recombinant HDAC6 expressed in baculovirus/sf9 cells using R... 23905680
SH-SY5Y EC50 = 900.0 nM 6.05 Increase of synaptic activity in human SH-SY5Y cells after 5 days by fluorescenc... 23905680
Histone deacetylase 8 IC50 = 1180.0 nM 5.93 Inhibition of human recombinant HDAC8 expressed in baculovirus/sf9 cells using R... 23905680
Histone deacetylase 1 IC50 = 1190.0 nM 5.92 Inhibition of human recombinant HDAC1 expressed in baculovirus/sf9 cells using R... 23905680
Histone deacetylase 11 IC50 = 2950.0 nM 5.53 Inhibition of human recombinant HDAC11 expressed in baculovirus/sf9 cells using ... 23905680
Histone deacetylase 2 IC50 = 4810.0 nM 5.32 Inhibition of human recombinant HDAC2 expressed in baculovirus/sf9 cells using R... 23905680
PC-12 EC50 = 5300.0 nM 5.28 Induction of neurite outgrowth in rat PC12 cells after 5 days 23905680
Amyloid-beta precursor protein IC50 = 6800.0 nM 5.17 Inhibition of amyloid beta aggregation (unknown origin) after 4 hrs by thioflavi... 23905680
PC-12 EC50 = 7200.0 nM 5.14 Increase of synaptic activity in rat PC12 cells after 5 days by fluorescence ass... 23905680
SH-SY5Y EC50 = 11000.0 nM 4.96 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 3
23905680 10.1021/jm400564j Amyloid-beta precursor protein 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