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Compound Detail

CHEMBL2425960

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O=C(/C=C/c1ccc2c(=O)n(CCc3ccccc3)cnc2c1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2425960
Phase Preclinical
Structure Type MOL
InChI Key VAAWIYIVFTYJRI-VQHVLOKHSA-N
8
Targets
9
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

335.4
MW (Da)
2.16
ALogP
5
HBA
2
HBD
84.2
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17N3O3
MW 335.36
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.64

Activity Summary

IC50 6 meas. best 7.46
EC50 3 meas. best 5.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 7.46 7.46 35.0 1
Histone deacetylase 1
CHEMBL325
 IC50 6.3 6.3 495.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 6.22 6.22 600.0 1
Histone deacetylase 11
CHEMBL3310
 IC50 6.14 6.14 730.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 5.91 5.91 1220.0 1
SH-SY5Y
CHEMBL614910
 EC50 5.31 5.065 4900.0 2
Amyloid-beta precursor protein
CHEMBL2487
 IC50 5.26 5.26 5500.0 1
PC-12
CHEMBL612556
 EC50 4.84 4.84 14500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 35.0 nM 7.46 Inhibition of human recombinant HDAC6 expressed in baculovirus/sf9 cells using R... 23905680
Histone deacetylase 1 IC50 = 495.0 nM 6.3 Inhibition of human recombinant HDAC1 expressed in baculovirus/sf9 cells using R... 23905680
Histone deacetylase 8 IC50 = 600.0 nM 6.22 Inhibition of human recombinant HDAC8 expressed in baculovirus/sf9 cells using R... 23905680
Histone deacetylase 11 IC50 = 730.0 nM 6.14 Inhibition of human recombinant HDAC11 expressed in baculovirus/sf9 cells using ... 23905680
Histone deacetylase 2 IC50 = 1220.0 nM 5.91 Inhibition of human recombinant HDAC2 expressed in baculovirus/sf9 cells using R... 23905680
SH-SY5Y EC50 = 4900.0 nM 5.31 Increase of synaptic activity in human SH-SY5Y cells after 5 days by fluorescenc... 23905680
Amyloid-beta precursor protein IC50 = 5500.0 nM 5.26 Inhibition of amyloid beta aggregation (unknown origin) after 4 hrs by thioflavi... 23905680
PC-12 EC50 = 14500.0 nM 4.84 Increase of synaptic activity in rat PC12 cells after 5 days by fluorescence ass... 23905680
SH-SY5Y EC50 = 15000.0 nM 4.82 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 4
23905680 10.1021/jm400564j SH-SY5Y 3
23905680 10.1021/jm400564j Amyloid-beta precursor protein 2
23905680 10.1021/jm400564j Unchecked 2
23905680 10.1021/jm400564j Vero 1
23905680 10.1021/jm400564j ADMET 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