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Compound Detail

CHEMBL5415983

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Cc1c(/C=C/C(=O)N2CCC=C(Cl)C2=O)sc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5415983
Phase Preclinical
Structure Type MOL
InChI Key MJKAZOSXZWZSJH-CMDGGOBGSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

331.8
MW (Da)
4.10
ALogP
3
HBA
0
HBD
37.4
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14ClNO2S
MW 331.82
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.64

Activity Summary

IC50 6 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-937
CHEMBL612794
 IC50 6.19 6.19 652.0 1
MGC-803
CHEMBL3706566
 IC50 5.72 5.72 1903.0 1
A549
CHEMBL392
 IC50 5.55 5.55 2838.0 1
HeLa
CHEMBL399
 IC50 5.45 5.45 3592.0 1
HepG2
CHEMBL395
 IC50 5.34 5.34 4539.0 1
MCF7
CHEMBL387
 IC50 5.31 5.31 4871.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-937 IC50 = 652.0 nM 6.19 Antiproliferative activity against human U-937 cells assessed as inhibition of c... 36162214
MGC-803 IC50 = 1903.0 nM 5.72 Antiproliferative activity against human MGC-803 cells assessed as inhibition of... 36162214
A549 IC50 = 2838.0 nM 5.55 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 36162214
HeLa IC50 = 3592.0 nM 5.45 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 36162214
HepG2 IC50 = 4539.0 nM 5.34 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 36162214
MCF7 IC50 = 4871.0 nM 5.31 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 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