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Compound Detail

CHEMBL2425957

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Cc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2425957
Phase Preclinical
Structure Type MOL
InChI Key DROCPQHWNIUOQA-CSKARUKUSA-N
8
Targets
9
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

335.4
MW (Da)
2.27
ALogP
5
HBA
2
HBD
84.2
PSA (Ų)
0.44
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 C19H17N3O3
MW 335.36
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.84

Activity Summary

IC50 6 meas. best 7.62
EC50 3 meas. best 5.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 7.62 7.62 24.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 5.9 5.9 1270.0 1
Histone deacetylase 1
CHEMBL325
 IC50 5.84 5.84 1450.0 1
Histone deacetylase 11
CHEMBL3310
 IC50 5.61 5.61 2440.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 5.4 5.4 4000.0 1
PC-12
CHEMBL612556
 EC50 5.09 4.885 8200.0 2
SH-SY5Y
CHEMBL614910
 EC50 5.09 5.09 8200.0 1
Amyloid-beta precursor protein
CHEMBL2487
 IC50 4.74 4.74 18100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 24.0 nM 7.62 Inhibition of human recombinant HDAC6 expressed in baculovirus/sf9 cells using R... 23905680
Histone deacetylase 8 IC50 = 1270.0 nM 5.9 Inhibition of human recombinant HDAC8 expressed in baculovirus/sf9 cells using R... 23905680
Histone deacetylase 1 IC50 = 1450.0 nM 5.84 Inhibition of human recombinant HDAC1 expressed in baculovirus/sf9 cells using R... 23905680
Histone deacetylase 11 IC50 = 2440.0 nM 5.61 Inhibition of human recombinant HDAC11 expressed in baculovirus/sf9 cells using ... 23905680
Histone deacetylase 2 IC50 = 4000.0 nM 5.4 Inhibition of human recombinant HDAC2 expressed in baculovirus/sf9 cells using R... 23905680
SH-SY5Y EC50 = 8200.0 nM 5.09 Increase of synaptic activity in human SH-SY5Y cells after 5 days by fluorescenc... 23905680
PC-12 EC50 = 8200.0 nM 5.09 Increase of synaptic activity in rat PC12 cells after 5 days by fluorescence ass... 23905680
Amyloid-beta precursor protein IC50 = 18100.0 nM 4.74 Inhibition of amyloid beta aggregation (unknown origin) after 4 hrs by thioflavi... 23905680
PC-12 EC50 = 20900.0 nM 4.68 Induction of neurite outgrowth in rat PC12 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