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Compound Detail

CHEMBL3104350

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C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3104350
Phase Preclinical
Structure Type MOL
InChI Key HYGZPIKIHDAPKR-XSFVSMFZSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

403.5
MW (Da)
1.57
ALogP
6
HBA
2
HBD
108.3
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 C19H21N3O5S
MW 403.46
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.96

Activity Summary

IC50 8 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 7.72 7.72 19.0 1
T47D
CHEMBL614361
 IC50 6.28 6.28 524.0 1
MGC-803
CHEMBL3706566
 IC50 5.91 5.91 1220.0 1
EC9706
CHEMBL4296412
 IC50 5.91 5.91 1220.0 1
SMMC-7721
CHEMBL613831
 IC50 5.86 5.86 1370.0 1
PC-3
CHEMBL390
 IC50 5.55 5.55 2810.0 1
MCF7
CHEMBL387
 IC50 5.27 5.27 5400.0 1
ECa-109 cell line
CHEMBL614668
 IC50 5.26 5.26 5450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific histone demethylase 1A IC50 = 19.0 nM 7.72 Inhibition of LSD1 (unknown origin) using dimethyl K4 peptide as substrate asses... 24237195
T47D IC50 = 524.0 nM 6.28 Growth inhibition of human T47D cells after 96 hrs by ATPlite luminescence assay 24237195
EC9706 IC50 = 1220.0 nM 5.91 Antiproliferative activity against human EC9706 cells after 72 hrs by MTT assay 29475156
MGC-803 IC50 = 1220.0 nM 5.91 Antiproliferative activity against human MGC803 cells after 72 hrs by MTT assay 29475156
SMMC-7721 IC50 = 1370.0 nM 5.86 Antiproliferative activity against human SMMC7721 cells after 72 hrs by MTT assa... 29475156
PC-3 IC50 = 2810.0 nM 5.55 Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay 29475156
MCF7 IC50 = 5400.0 nM 5.27 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 29475156
ECa-109 cell line IC50 = 5450.0 nM 5.26 Antiproliferative activity against human EC109 cells after 72 hrs by MTT assay 29475156

Literature References

PubMed DOI Target Context # Activities
24237195 10.1021/jm400870h T47D 1
24237195 10.1021/jm400870h Lysine-specific histone demethylase 1A 1
29475156 10.1016/j.ejmech.2018.02.033 SMMC-7721 1
29475156 10.1016/j.ejmech.2018.02.033 EC9706 1
29475156 10.1016/j.ejmech.2018.02.033 ECa-109 cell line 1
29475156 10.1016/j.ejmech.2018.02.033 MGC-803 1
29475156 10.1016/j.ejmech.2018.02.033 MCF7 1
29475156 10.1016/j.ejmech.2018.02.033 PC-3 1

Data from ChEMBL 36 via Core Engine