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Compound Detail

CHEMBL2425952

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CCc1nc2c(Cc3ccc(C(=O)NO)cc3)cccc2c(=O)n1CCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2425952
Phase Preclinical
Structure Type MOL
InChI Key HPCPCLJRBNRLLW-UHFFFAOYSA-N
9
Targets
14
Activities
2
Assay Types
0
PK Parameters
20
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 -0.91

Activity Summary

IC50 10 meas. best 7.1
EC50 4 meas. best 5.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 7.1 7.1 79.0 2
Cytochrome P450 3A4
CHEMBL340
 IC50 7.0 7.0 100.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 6.55 6.55 282.0 2
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.68 5.68 2100.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 5.48 5.48 3300.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.33 5.33 4700.0 1
PC-12
CHEMBL612556
 EC50 5.21 5.19 6200.0 2
SH-SY5Y
CHEMBL614910
 EC50 5.09 5.085 8100.0 2
Histone deacetylase 11
CHEMBL3310
 IC50 4.43 4.43 37100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 79.0 nM 7.1 Inhibition of human recombinant HDAC6 expressed in baculovirus/sf9 cells using R... 23905680
Histone deacetylase 6 IC50 = 79.0 nM 7.1 Inhibition of human HDAC6 expressed in baculovirus expression system in Sf9 cell... 37463500
Cytochrome P450 3A4 IC50 = 100.0 nM 7.0 Inhibition of CYP3A4 (unknown origin) using Vivid BOMR as substrate 23905680
Histone deacetylase 8 IC50 = 282.0 nM 6.55 Inhibition of human recombinant HDAC8 expressed in baculovirus/sf9 cells using R... 23905680
Histone deacetylase 8 IC50 = 282.0 nM 6.55 Inhibition of human HDAC8 expressed in baculovirus expression system in Sf9 cell... 37463500
Cytochrome P450 2C9 IC50 = 2100.0 nM 5.68 Inhibition of CYP2C9 (unknown origin) using Vivid OOMR as substrate 23905680
Cytochrome P450 2C19 IC50 = 3300.0 nM 5.48 Inhibition of CYP2C19 (unknown origin) using 3-cyano-7-ethoxycoumarin as substra... 23905680
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 4700.0 nM 5.33 Inhibition of human ERG channel 23905680
PC-12 EC50 = 6200.0 nM 5.21 Induction of neurite outgrowth in rat PC12 cells after 5 days 23905680
PC-12 EC50 = 6700.0 nM 5.17 Increase of synaptic activity in rat PC12 cells after 5 days by fluorescence ass... 23905680
SH-SY5Y EC50 = 8100.0 nM 5.09 Induction of neurite outgrowth in human SH-SY5Y cells after 5 days 23905680
SH-SY5Y EC50 = 8300.0 nM 5.08 Increase of synaptic activity in human SH-SY5Y cells after 5 days by fluorescenc... 23905680
Histone deacetylase 11 IC50 = 37100.0 nM 4.43 Inhibition of human recombinant HDAC11 expressed in baculovirus/sf9 cells using ... 23905680

Literature References

PubMed DOI Target Context # Activities
23905680 10.1021/jm400564j Unchecked 6
23905680 10.1021/jm400564j PC-12 5
37463500 10.1021/acs.jmedchem.3c00644 NIH3T3 3
23905680 10.1021/jm400564j SH-SY5Y 3
23905680 10.1021/jm400564j Poly [ADP-ribose] polymerase 1 1
37463500 10.1021/acs.jmedchem.3c00644 Histone deacetylase 8 1
37463500 10.1021/acs.jmedchem.3c00644 Histone deacetylase 6 1
37463500 10.1021/acs.jmedchem.3c00644 Histone deacetylase 1 1
23905680 10.1021/jm400564j Histone deacetylase 1 1
23905680 10.1021/jm400564j Histone deacetylase 2 1
23905680 10.1021/jm400564j Histone deacetylase 8 1
23905680 10.1021/jm400564j Histone deacetylase 6 1
23905680 10.1021/jm400564j Histone deacetylase 11 1
23905680 10.1021/jm400564j Voltage-gated inwardly rectifying potassium channel KCNH2 1
23905680 10.1021/jm400564j Cytochrome P450 3A4 1
23905680 10.1021/jm400564j Cytochrome P450 2C9 1
23905680 10.1021/jm400564j Cytochrome P450 2C19 1
23905680 10.1021/jm400564j Cytochrome P450 2D6 1
23905680 10.1021/jm400564j Cytochrome P450 1A2 1
23905680 10.1021/jm400564j ADMET 1

Data from ChEMBL 36 via Core Engine