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Compound Detail

CHEMBL4169910

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O=C(NO)c1ccc(CNC2CC2c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4169910
Phase Preclinical
Structure Type MOL
InChI Key BWTYCKXFSJVJTA-UHFFFAOYSA-N
10
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

282.3
MW (Da)
2.45
ALogP
3
HBA
3
HBD
61.4
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18N2O2
MW 282.34
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.65

Activity Summary

IC50 11 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 7.64 6.515 23.0 2
Histone deacetylase 6
CHEMBL1865
 IC50 6.58 6.58 264.0 1
Histone deacetylase 1
CHEMBL325
 IC50 5.84 5.84 1436.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 5.51 5.51 3103.0 1
A549
CHEMBL392
 IC50 5.17 5.17 6750.0 1
MGC-803
CHEMBL3706566
 IC50 4.92 4.92 12040.0 1
MCF7
CHEMBL387
 IC50 4.76 4.76 17270.0 1
PC-3
CHEMBL390
 IC50 4.7 4.7 19760.0 1
SW-620
CHEMBL612262
 IC50 4.63 4.63 23270.0 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 4.34 4.34 45840.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific histone demethylase 1A IC50 = 23.0 nM 7.64 TR-FRET Assay for LSD1: LSD1 enzyme was produced in house. Tranylcypromine (TCP)... -
Histone deacetylase 6 IC50 = 264.0 nM 6.58 Histone Deacetylase Assay : Histone deacetylase assay was done as per manufactur... -
Histone deacetylase 1 IC50 = 1436.0 nM 5.84 Inhibition of C-terminal His-tagged and C-terminal FLAG-tagged human HDAC1 expre... 28987602
Histone deacetylase 2 IC50 = 3103.0 nM 5.51 Inhibition of C-terminal His-tagged full length human HDAC2 expressed in baculov... 28987602
Lysine-specific histone demethylase 1A IC50 = 4090.0 nM 5.39 Inhibition of recombinant LSD1 (157 to 852 amino acids) (unknown origin) express... 28987602
A549 IC50 = 6750.0 nM 5.17 Antiproliferative activity against human A549 cells incubated for 72 hrs by MTT ... 28987602
MGC-803 IC50 = 12040.0 nM 4.92 Antiproliferative activity against human MGC803 cells incubated for 72 hrs by MT... 28987602
MCF7 IC50 = 17270.0 nM 4.76 Antiproliferative activity against human MCF7 cells incubated for 72 hrs by MTT ... 28987602
PC-3 IC50 = 19760.0 nM 4.7 Antiproliferative activity against human PC3 cells incubated for 72 hrs by MTT a... 28987602
SW-620 IC50 = 23270.0 nM 4.63 Antiproliferative activity against human SW620 cells incubated for 72 hrs by MTT... 28987602
Amine oxidase [flavin-containing] A IC50 = 45840.0 nM 4.34 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