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Compound Detail

CHEMBL49659

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C[S+]([O-])/C=C/CCN=C=S
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL49659
Phase Preclinical
Structure Type MOL
InChI Key QKGJFQMGPDVOQE-HWKANZROSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

175.3
MW (Da)
1.37
ALogP
3
HBA
0
HBD
35.4
PSA (Ų)
0.28
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C6H9NOS2
MW 175.28
Aromatic Rings 0
Heavy Atoms 10
NP-Likeness 1.08

Activity Summary

IC50 5 meas. best 5.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SMMC-7721
CHEMBL613831
 IC50 5.19 5.19 6410.0 1
A549
CHEMBL392
 IC50 5.03 5.03 9330.0 1
A-375
CHEMBL613859
 IC50 4.73 4.73 18740.0 1
HCT-116
CHEMBL394
 IC50 4.5 4.5 31920.0 1
HeLa
CHEMBL399
 IC50 4.07 4.07 85050.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SMMC-7721 IC50 = 6410.0 nM 5.19 Antiproliferative activity against human SMMC7721 cells after 72 hrs by CCK8 ass... 30282324
A549 IC50 = 9330.0 nM 5.03 Antiproliferative activity against human A549 cells after 72 hrs by CCK8 assay 30282324
A-375 IC50 = 18740.0 nM 4.73 Antiproliferative activity against human A375 cells after 72 hrs by CCK8 assay 30282324
HCT-116 IC50 = 31920.0 nM 4.5 Antiproliferative activity against human HCT116 cells after 72 hrs by CCK8 assay 30282324
HeLa IC50 = 85050.0 nM 4.07 Antiproliferative activity against human HeLa cells after 72 hrs by CCK8 assay 30282324

Literature References

PubMed DOI Target Context # Activities
30282324 10.1016/j.ejmech.2018.07.038 SMMC-7721 18
30282324 10.1016/j.ejmech.2018.07.038 A-375 3
8289191 10.1021/jm00027a021 Quinone oxidoreductase 1
30282324 10.1016/j.ejmech.2018.07.038 A549 1
30282324 10.1016/j.ejmech.2018.07.038 HCT-116 1
30282324 10.1016/j.ejmech.2018.07.038 HeLa 1
30282324 10.1016/j.ejmech.2018.07.038 No relevant target 1

Data from ChEMBL 36 via Core Engine