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Compound Detail

CHEMBL199600

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O=C(N/N=C/c1ccccc1O)c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL199600
Phase Preclinical
Structure Type MOL
InChI Key KBVOYZBDPPDBHJ-OQLLNIDSSA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

256.3
MW (Da)
1.86
ALogP
4
HBA
3
HBD
81.9
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H12N2O3
MW 256.26
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.04

Activity Summary

IC50 12 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 6.66 6.66 218.0 3
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 5.89 5.89 1300.0 4
T47D
CHEMBL614361
 IC50 5.57 5.57 2700.0 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 4.05 4.05 88500.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific histone demethylase 1A IC50 = 218.0 nM 6.66 Inhibition of LSD1 (unknown origin) using dimethyl K4 peptide as substrate asses... 24237195
Lysine-specific histone demethylase 1A IC50 = 218.0 nM 6.66 Inhibitor Screening Assay: The primary assay for compound inhibitory activity wa... -
Lysine-specific histone demethylase 1A IC50 = 218.0 nM 6.66 LSD1 Histone Demethylase Assay: The primary assay for compound inhibitory activi... -
Amine oxidase [flavin-containing] B IC50 = 1300.0 nM 5.89 Inhibition of MAO-B (unknown origin) 24237195
Amine oxidase [flavin-containing] B IC50 = 1300.0 nM 5.89 MAO-GloTM Assay: Inhibition of monoamine oxidase activity was carried used using... -
Amine oxidase [flavin-containing] B IC50 = 1300.0 nM 5.89 MAO-GloTM Assay: Inhibition of monoamine oxidase activity was carried used using... -
Amine oxidase [flavin-containing] B IC50 = 1300.0 nM 5.89 Monoamine Oxidase (MAO) Assay: Inhibition of monoamine oxidase activity was carr... -
T47D IC50 = 2700.0 nM 5.57 Growth inhibition of human T47D cells after 96 hrs by ATPlite luminescence assay 24237195
Amine oxidase [flavin-containing] A IC50 = 88500.0 nM 4.05 Inhibition of MAO-A (unknown origin) 24237195
Amine oxidase [flavin-containing] A IC50 = 88500.0 nM 4.05 MAO-GloTM Assay: Inhibition of monoamine oxidase activity was carried used using... -
Amine oxidase [flavin-containing] A IC50 = 88500.0 nM 4.05 MAO-GloTM Assay: Inhibition of monoamine oxidase activity was carried used using... -
Amine oxidase [flavin-containing] A IC50 = 88500.0 nM 4.05 Monoamine Oxidase (MAO) Assay: Inhibition of monoamine oxidase activity was carr... -

Literature References

PubMed DOI Target Context # Activities
16263280 10.1016/j.bmcl.2005.09.058 Plasmodium falciparum 1
24237195 10.1021/jm400870h Amine oxidase [flavin-containing] A 1
24237195 10.1021/jm400870h T47D 1
24237195 10.1021/jm400870h Amine oxidase [flavin-containing] B 1
24237195 10.1021/jm400870h Lysine-specific histone demethylase 1A 1
25127462 10.1016/j.bmc.2014.07.022 Candida albicans 1
25127462 10.1016/j.bmc.2014.07.022 Nakaseomyces glabratus 1

Data from ChEMBL 36 via Core Engine