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Compound Detail

CHEMBL4162637

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Nc1ccccc1NC(=O)c1ccc(CNC2CC2c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4162637
Phase Preclinical
Structure Type MOL
InChI Key LIYQACIRFGXYBN-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

357.5
MW (Da)
4.17
ALogP
3
HBA
3
HBD
67.2
PSA (Ų)
0.58
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 C23H23N3O
MW 357.46
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.88

Activity Summary

IC50 8 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 6.66 6.66 218.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 6.38 6.38 413.0 1
A549
CHEMBL392
 IC50 5.27 5.27 5360.0 1
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 5.14 5.14 7160.0 1
MCF7
CHEMBL387
 IC50 4.71 4.71 19480.0 1
MGC-803
CHEMBL3706566
 IC50 4.67 4.67 21470.0 1
PC-3
CHEMBL390
 IC50 4.66 4.66 21690.0 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 4.3 4.3 50070.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 218.0 nM 6.66 Inhibition of C-terminal His-tagged and C-terminal FLAG-tagged human HDAC1 expre... 28987602
Histone deacetylase 2 IC50 = 413.0 nM 6.38 Inhibition of C-terminal His-tagged full length human HDAC2 expressed in baculov... 28987602
A549 IC50 = 5360.0 nM 5.27 Antiproliferative activity against human A549 cells incubated for 72 hrs by MTT ... 28987602
Lysine-specific histone demethylase 1A IC50 = 7160.0 nM 5.14 Inhibition of recombinant LSD1 (157 to 852 amino acids) (unknown origin) express... 28987602
MCF7 IC50 = 19480.0 nM 4.71 Antiproliferative activity against human MCF7 cells incubated for 72 hrs by MTT ... 28987602
MGC-803 IC50 = 21470.0 nM 4.67 Antiproliferative activity against human MGC803 cells incubated for 72 hrs by MT... 28987602
PC-3 IC50 = 21690.0 nM 4.66 Antiproliferative activity against human PC3 cells incubated for 72 hrs by MTT a... 28987602
Amine oxidase [flavin-containing] A IC50 = 50070.0 nM 4.3 Inhibition of MAOA (unknown origin) using beetle luciferin as substrate by MAO-G... 28987602

Literature References

PubMed DOI Target Context # Activities
28987602 10.1016/j.ejmech.2017.09.038 Lysine-specific histone demethylase 1A 1
28987602 10.1016/j.ejmech.2017.09.038 Amine oxidase [flavin-containing] A 1
28987602 10.1016/j.ejmech.2017.09.038 Amine oxidase [flavin-containing] B 1
28987602 10.1016/j.ejmech.2017.09.038 Histone deacetylase 1 1
28987602 10.1016/j.ejmech.2017.09.038 Histone deacetylase 2 1
28987602 10.1016/j.ejmech.2017.09.038 Histone deacetylase 5 1
28987602 10.1016/j.ejmech.2017.09.038 MGC-803 1
28987602 10.1016/j.ejmech.2017.09.038 MCF7 1
28987602 10.1016/j.ejmech.2017.09.038 SW-620 1
28987602 10.1016/j.ejmech.2017.09.038 PC-3 1
28987602 10.1016/j.ejmech.2017.09.038 A549 1

Data from ChEMBL 36 via Core Engine