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Compound Detail

CHEMBL2425970

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CCc1nc2ccc(Cc3ccc(C(=O)NO)cc3)cc2c(=O)n1CCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2425970
Phase Preclinical
Structure Type MOL
InChI Key VLBQAJZSHGGUBQ-UHFFFAOYSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

427.5
MW (Da)
3.91
ALogP
5
HBA
2
HBD
84.2
PSA (Ų)
0.35
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 C26H25N3O3
MW 427.50
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.02

Activity Summary

IC50 5 meas. best 7.96
EC50 4 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 7.96 7.96 11.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 7.0 7.0 99.0 1
Histone deacetylase 11
CHEMBL3310
 IC50 6.18 6.18 656.0 1
Histone deacetylase 1
CHEMBL325
 IC50 5.98 5.98 1050.0 1
PC-12
CHEMBL612556
 EC50 5.54 5.285 2900.0 2
Histone deacetylase 2
CHEMBL1937
 IC50 5.44 5.44 3610.0 1
SH-SY5Y
CHEMBL614910
 EC50 5.39 5.065 4100.0 2

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
Histone deacetylase 8 IC50 = 99.0 nM 7.0 Inhibition of human recombinant HDAC8 expressed in baculovirus/sf9 cells using R... 23905680
Histone deacetylase 11 IC50 = 656.0 nM 6.18 Inhibition of human recombinant HDAC11 expressed in baculovirus/sf9 cells using ... 23905680
Histone deacetylase 1 IC50 = 1050.0 nM 5.98 Inhibition of human recombinant HDAC1 expressed in baculovirus/sf9 cells using R... 23905680
PC-12 EC50 = 2900.0 nM 5.54 Increase of synaptic activity in rat PC12 cells after 5 days by fluorescence ass... 23905680
Histone deacetylase 2 IC50 = 3610.0 nM 5.44 Inhibition of human recombinant HDAC2 expressed in baculovirus/sf9 cells using R... 23905680
SH-SY5Y EC50 = 4100.0 nM 5.39 Increase of synaptic activity in human SH-SY5Y cells after 5 days by fluorescenc... 23905680
PC-12 EC50 = 9400.0 nM 5.03 Induction of neurite outgrowth in rat PC12 cells after 5 days 23905680
SH-SY5Y EC50 = 18400.0 nM 4.74 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 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