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Compound Detail

CHEMBL2425966

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CCc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1CCc1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2425966
Phase Preclinical
Structure Type MOL
InChI Key HKISHKJJYBCZQL-UXBLZVDNSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

381.4
MW (Da)
2.86
ALogP
5
HBA
2
HBD
84.2
PSA (Ų)
0.39
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 C21H20FN3O3
MW 381.41
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.08

Activity Summary

IC50 5 meas. best 7.37
EC50 3 meas. best 4.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 7.37 7.37 43.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 6.05 6.05 891.0 1
Histone deacetylase 1
CHEMBL325
 IC50 5.68 5.68 2110.0 1
Histone deacetylase 11
CHEMBL3310
 IC50 5.37 5.37 4250.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 5.16 5.16 6880.0 1
PC-12
CHEMBL612556
 EC50 4.86 4.8 13900.0 2
SH-SY5Y
CHEMBL614910
 EC50 4.65 4.65 22200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 43.0 nM 7.37 Inhibition of human recombinant HDAC6 expressed in baculovirus/sf9 cells using R... 23905680
Histone deacetylase 8 IC50 = 891.0 nM 6.05 Inhibition of human recombinant HDAC8 expressed in baculovirus/sf9 cells using R... 23905680
Histone deacetylase 1 IC50 = 2110.0 nM 5.68 Inhibition of human recombinant HDAC1 expressed in baculovirus/sf9 cells using R... 23905680
Histone deacetylase 11 IC50 = 4250.0 nM 5.37 Inhibition of human recombinant HDAC11 expressed in baculovirus/sf9 cells using ... 23905680
Histone deacetylase 2 IC50 = 6880.0 nM 5.16 Inhibition of human recombinant HDAC2 expressed in baculovirus/sf9 cells using R... 23905680
PC-12 EC50 = 13900.0 nM 4.86 Increase of synaptic activity in rat PC12 cells after 5 days by fluorescence ass... 23905680
PC-12 EC50 = 18400.0 nM 4.74 Induction of neurite outgrowth in rat PC12 cells after 5 days 23905680
SH-SY5Y EC50 = 22200.0 nM 4.65 Increase of synaptic activity in human SH-SY5Y cells after 5 days by fluorescenc... 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 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