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Compound Detail

CHEMBL5396592

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O=C1C=CCCN1S(=O)(=O)c1ccc2ccccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5396592
Phase Preclinical
Structure Type MOL
InChI Key QTERRKJSZLUECM-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

287.3
MW (Da)
2.32
ALogP
3
HBA
0
HBD
54.5
PSA (Ų)
0.85
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H13NO3S
MW 287.34
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.59

Activity Summary

IC50 6 meas. best 6.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-937
CHEMBL612794
 IC50 6.17 6.17 682.0 1
MGC-803
CHEMBL3706566
 IC50 5.76 5.76 1721.0 1
A549
CHEMBL392
 IC50 5.7 5.7 1992.0 1
HeLa
CHEMBL399
 IC50 5.52 5.52 2996.0 1
MCF7
CHEMBL387
 IC50 5.39 5.39 4055.0 1
HepG2
CHEMBL395
 IC50 5.35 5.35 4483.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-937 IC50 = 682.0 nM 6.17 Antiproliferative activity against human U-937 cells assessed as inhibition of c... 36162214
MGC-803 IC50 = 1721.0 nM 5.76 Antiproliferative activity against human MGC-803 cells assessed as inhibition of... 36162214
A549 IC50 = 1992.0 nM 5.7 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 36162214
HeLa IC50 = 2996.0 nM 5.52 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 36162214
MCF7 IC50 = 4055.0 nM 5.39 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 36162214
HepG2 IC50 = 4483.0 nM 5.35 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 36162214

Literature References

PubMed DOI Target Context # Activities
36162214 10.1016/j.ejmech.2022.114738 A549 1
36162214 10.1016/j.ejmech.2022.114738 HepG2 1
36162214 10.1016/j.ejmech.2022.114738 HeLa 1
36162214 10.1016/j.ejmech.2022.114738 MCF7 1
36162214 10.1016/j.ejmech.2022.114738 MGC-803 1
36162214 10.1016/j.ejmech.2022.114738 U-937 1

Data from ChEMBL 36 via Core Engine