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Compound Detail

CHEMBL2425971

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CCc1nc2cc(Cc3ccc(C(=O)NO)cc3)ccc2c(=O)n1CCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2425971
Phase Preclinical
Structure Type MOL
InChI Key LQAXATZNWUNYBS-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
11
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 -0.98

Activity Summary

EC50 4 meas. best 5.44
IC50 4 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 8.05 8.05 9.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 6.76 6.76 173.0 1
Histone deacetylase 11
CHEMBL3310
 IC50 5.88 5.88 1320.0 1
PC-12
CHEMBL612556
 EC50 5.44 5.235 3600.0 2
Histone deacetylase 1
CHEMBL325
 IC50 5.31 5.31 4850.0 1
SH-SY5Y
CHEMBL614910
 EC50 5.26 5.135 5500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 9.0 nM 8.05 Inhibition of human recombinant HDAC6 expressed in baculovirus/sf9 cells using R... 23905680
Histone deacetylase 8 IC50 = 173.0 nM 6.76 Inhibition of human recombinant HDAC8 expressed in baculovirus/sf9 cells using R... 23905680
Histone deacetylase 11 IC50 = 1320.0 nM 5.88 Inhibition of human recombinant HDAC11 expressed in baculovirus/sf9 cells using ... 23905680
PC-12 EC50 = 3600.0 nM 5.44 Increase of synaptic activity in rat PC12 cells after 5 days by fluorescence ass... 23905680
Histone deacetylase 1 IC50 = 4850.0 nM 5.31 Inhibition of human recombinant HDAC1 expressed in baculovirus/sf9 cells using R... 23905680
SH-SY5Y EC50 = 5500.0 nM 5.26 Increase of synaptic activity in human SH-SY5Y cells after 5 days by fluorescenc... 23905680
PC-12 EC50 = 9300.0 nM 5.03 Induction of neurite outgrowth in rat PC12 cells after 5 days 23905680
SH-SY5Y EC50 = 9800.0 nM 5.01 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 5
23905680 10.1021/jm400564j Unchecked 4
23905680 10.1021/jm400564j SH-SY5Y 3
23905680 10.1021/jm400564j Vero 1
23905680 10.1021/jm400564j ADMET 1
23905680 10.1021/jm400564j Poly [ADP-ribose] polymerase 1 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