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Compound Detail

CHEMBL3104250

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C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc(Cl)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3104250
Phase Preclinical
Structure Type MOL
InChI Key NKUDGJUBIVEDTF-FYJGNVAPSA-N
30
Targets
65
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

437.9
MW (Da)
2.22
ALogP
6
HBA
2
HBD
108.3
PSA (Ų)
0.55
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 C19H20ClN3O5S
MW 437.91
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -2.09

Activity Summary

IC50 60 meas. best 7.89
Ki 5 meas. best 7.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 2
CHEMBL1293289
 IC50 7.89 7.89 13.0 1
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 7.89 7.863 13.0 10
Lysine-specific histone demethylase 1A
CHEMBL6136
 Ki 7.87 7.506 13.5 5
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 7.48 7.295 33.0 2
MCF7
CHEMBL387
 IC50 6.72 6.3725 190.0 4
SK-N-MC
CHEMBL614163
 IC50 6.48 6.48 329.0 1
HCT-116
CHEMBL394
 IC50 6.48 6.2933 330.0 3
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.45 6.1386 356.0 7
HT-29
CHEMBL384
 IC50 6.37 6.37 429.0 1
NCI-H460
CHEMBL396
 IC50 6.33 6.33 470.0 1
DU-145
CHEMBL613508
 IC50 6.21 5.545 620.0 2
T47D
CHEMBL614361
 IC50 6.19 6.19 649.0 1
MDA-MB-231
CHEMBL400
 IC50 6.12 5.9833 750.0 3
A2780
CHEMBL614004
 IC50 6.11 5.89 770.0 2
A549
CHEMBL392
 IC50 6.08 5.825 830.0 2
Raji
CHEMBL614628
 IC50 6.01 6.01 980.0 1
BT-549
CHEMBL614072
 IC50 6.0 6.0 1010.0 1
MDA-MB-435
CHEMBL614697
 IC50 5.84 5.84 1440.0 1
NCI-H1299
CHEMBL612255
 IC50 5.76 5.64 1730.0 2
PC-3
CHEMBL390
 IC50 5.67 5.2433 2160.0 3
Cytochrome P450 3A4
CHEMBL340
 IC50 5.58 5.58 2610.0 1
MDA-MB-468
CHEMBL614335
 IC50 5.56 5.56 2730.0 1
SMMC-7721
CHEMBL613831
 IC50 5.27 5.035 5360.0 2
AGS
CHEMBL613860
 IC50 5.21 5.21 6190.0 1
BGC-823
CHEMBL614526
 IC50 5.09 5.09 8080.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.09 5.09 8040.0 1
SNU1
CHEMBL614931
 IC50 5.09 5.09 8030.0 1
MKN-1
CHEMBL614352
 IC50 5.05 5.05 8980.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 5.01 5.01 9760.0 1
NCI-N87
CHEMBL614197
 IC50 4.98 4.98 10540.0 1
MKN-45
CHEMBL614354
 IC50 4.57 4.57 26700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific histone demethylase 1A IC50 = 13.0 nM 7.89 Inhibitor Screening Assay: The primary assay for compound inhibitory activity wa... -
Lysine-specific histone demethylase 1A IC50 = 13.0 nM 7.89 Inhibition of LSD1 (unknown origin) 29247860
Lysine-specific histone demethylase 1A IC50 = 13.0 nM 7.89 Inhibition of LSD1 (unknown origin) 37014989
Lysine-specific histone demethylase 1A IC50 = 13.0 nM 7.89 Inhibition of LSD1 (unknown origin) by fluorescence based analysis 38043489
Lysine-specific histone demethylase 1A IC50 = 13.0 nM 7.89 Inhibition of LSD1 (unknown origin) 38214982
Lysine-specific histone demethylase 1A IC50 = 13.0 nM 7.89 Inhibition of N-terminal His-tagged human LSD1 expressed as Escherichia coli BL2... 38214982
Bromodomain-containing protein 2 IC50 = 13.0 nM 7.89 Inhibition of N-terminal His-tagged human recombinant BRD2 BD2 expressed in Esch... 38214982
Lysine-specific histone demethylase 1A IC50 = 13.0 nM 7.89 Affinity Biochemical interaction: (LSD1 inhibitor screening assay kit, fluoresce... -
Lysine-specific histone demethylase 1A IC50 = 13.0 nM 7.89 LSD1 Histone Demethylase Assay: The primary assay for compound inhibitory activi... -
Lysine-specific histone demethylase 1A IC50 = 13.0 nM 7.89 Inhibition of LSD1 (unknown origin) using dimethyl K4 peptide as substrate asses... 24237195
Lysine-specific histone demethylase 1A Ki = 13.5 nM 7.87 Non-competitive inhibition of recombinant full-length His6-tagged LSD1 (unknown ... 24237195
Lysine-specific histone demethylase 1A IC50 = 24.27 nM 7.62 Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as substrate by fl... 30739825
Lysine-specific histone demethylase 1A Ki = 31.92 nM 7.5 Non-competitive inhibition of recombinant full-length His6-tagged LSD1 (unknown ... 24237195
Bromodomain-containing protein 4 IC50 = 33.0 nM 7.48 Inhibition of human BRD4 BD2 by TR-FRET assay 38214982
Lysine-specific histone demethylase 1A Ki = 35.17 nM 7.45 Non-competitive inhibition of recombinant full-length His6-tagged LSD1 (unknown ... 24237195
Lysine-specific histone demethylase 1A Ki = 35.32 nM 7.45 Non-competitive inhibition of recombinant full-length His6-tagged LSD1 (unknown ... 24237195
Lysine-specific histone demethylase 1A Ki = 54.66 nM 7.26 Non-competitive inhibition of recombinant full-length His6-tagged LSD1 (unknown ... 24237195
Bromodomain-containing protein 4 IC50 = 77.0 nM 7.11 Inhibition of human BRD4 BD1 by TR-FRET assay 38214982
MCF7 IC50 = 190.0 nM 6.72 Antiproliferative activity against human MCF7 cells over-expressing LSD1 assesse... 27524309
SK-N-MC IC50 = 329.0 nM 6.48 Growth inhibition of human SK-N-MC cells after 96 hrs by ATPlite luminescence as... 24237195

Literature References

PubMed DOI Target Context # Activities
24237195 10.1021/jm400870h Lysine-specific histone demethylase 1A 11
24237195 10.1021/jm400870h NON-PROTEIN TARGET 7
33691794 10.1186/s13148-021-01037-1 A549 4
37086699 10.1016/j.ejmech.2023.115367 MGC-803 3
37086699 10.1016/j.ejmech.2023.115367 HCT-116 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
27524309 10.1016/j.bmcl.2015.06.054 A549 2
27524309 10.1016/j.bmcl.2015.06.054 PC-3 2
27524309 10.1016/j.bmcl.2015.06.054 Lysine-specific histone demethylase 1A 2
24237195 10.1021/jm400870h Unchecked 2
38214982 10.1021/acs.jmedchem.3c02133 Lysine-specific histone demethylase 1A 2
27524309 10.1016/j.bmcl.2015.06.054 SMMC-7721 2
27524309 10.1016/j.bmcl.2015.06.054 DU-145 2
27524309 10.1016/j.bmcl.2015.06.054 A2780 2
27524309 10.1016/j.bmcl.2015.06.054 NCI-H1299 2
29754076 10.1016/j.ejmech.2018.05.003 NCI-H460 2
27524309 10.1016/j.bmcl.2015.06.054 MCF7 2
27524309 10.1016/j.bmcl.2015.06.054 HCT-116 2
29754076 10.1016/j.ejmech.2018.05.003 Raji 2
29754076 10.1016/j.ejmech.2018.05.003 MCF7 2

Data from ChEMBL 36 via Core Engine