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CHEMBL254849

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COc1ccc(CS(=O)(=O)/C=C/c2c(OC)cc(OC)cc2OC)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL254849
Phase Preclinical
Structure Type MOL
InChI Key PKJIMDZRAFWKBI-MDZDMXLPSA-N
19
Targets
28
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
3.31
ALogP
6
HBA
0
HBD
71.1
PSA (Ų)
0.70
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22O6S
MW 378.45
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.09

Activity Summary

IC50 28 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 8.52 8.52 3.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.1 7.8622 8.0 9
MIA PaCa-2
CHEMBL614725
 IC50 8.1 8.1 8.0 1
Daudi
CHEMBL614281
 IC50 8.1 8.1 8.0 1
OVCAR-3
CHEMBL614213
 IC50 8.1 8.1 8.0 1
Raji
CHEMBL614628
 IC50 8.05 8.05 9.0 1
MOLT-4
CHEMBL614177
 IC50 8.05 8.05 9.0 1
CEM/C2
CHEMBL612406
 IC50 8.0 8.0 10.0 1
COLO 205
CHEMBL614561
 IC50 7.82 7.82 15.0 1
BT-20
CHEMBL613870
 IC50 7.7 7.7 20.0 1
AGS
CHEMBL613860
 IC50 7.7 7.7 20.0 1
HCT-15
CHEMBL612263
 IC50 7.7 7.7 20.0 1
A549
CHEMBL392
 IC50 7.7 7.7 20.0 1
DU-145
CHEMBL613508
 IC50 7.6 7.6 25.0 1
T47D
CHEMBL614361
 IC50 7.6 7.6 25.0 1
CCRF-CEM
CHEMBL382
 IC50 7.52 7.52 30.0 2
PC-3
CHEMBL390
 IC50 7.52 7.52 30.0 1
DLD-1
CHEMBL614285
 IC50 7.4 7.4 40.0 1
SK-MEL-28
CHEMBL614919
 IC50 7.4 7.4 40.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 3.0 nM 8.52 Antitumor activity against ER-positive human MCF7 cells by trypan blue exclusion... 18088089
OVCAR-3 IC50 = 8.0 nM 8.1 Antitumor activity against human OVCAR-3 cells by trypan blue exclusion assay 18088089
MIA PaCa-2 IC50 = 8.0 nM 8.1 Antitumor activity against human MiaPaCa2 cells by trypan blue exclusion assay 18088089
NON-PROTEIN TARGET IC50 = 8.0 nM 8.1 Antitumor activity against human N417 cells by trypan blue exclusion assay 18088089
NON-PROTEIN TARGET IC50 = 8.0 nM 8.1 Antitumor activity against human RF1 cells by trypan blue exclusion assay 18088089
Daudi IC50 = 8.0 nM 8.1 Antitumor activity against human Daudi cells by trypan blue exclusion assay 18088089
MOLT-4 IC50 = 9.0 nM 8.05 Antitumor activity against human MOLT4 cells by trypan blue exclusion assay 18088089
Raji IC50 = 9.0 nM 8.05 Antitumor activity against human Raji cells by trypan blue exclusion assay 18088089
NON-PROTEIN TARGET IC50 = 10.0 nM 8.0 Antitumor activity against human RF48 cells by trypan blue exclusion assay 18088089
NON-PROTEIN TARGET IC50 = 10.0 nM 8.0 Antitumor activity against human MES-SA cells by trypan blue exclusion assay 18088089
NON-PROTEIN TARGET IC50 = 10.0 nM 8.0 Antitumor activity against human multidrug-resistant MES-SA/DX5 cells by trypan ... 18088089
CEM/C2 IC50 = 10.0 nM 8.0 Antitumor activity against human multidrug-resistant CEM/C2 cells by trypan blue... 18088089
NON-PROTEIN TARGET IC50 = 15.0 nM 7.82 Antitumor activity against human Namalwa cells by trypan blue exclusion assay 18088089
COLO 205 IC50 = 15.0 nM 7.82 Antitumor activity against human COLO205 cells by trypan blue exclusion assay 18088089
NON-PROTEIN TARGET IC50 = 15.0 nM 7.82 Antitumor activity against human H187 cells by trypan blue exclusion assay 18088089
BT-20 IC50 = 20.0 nM 7.7 Antitumor activity against human BT20 cells by trypan blue exclusion assay 18088089
A549 IC50 = 20.0 nM 7.7 Antitumor activity against human A549 cells by trypan blue exclusion assay 18088089
AGS IC50 = 20.0 nM 7.7 Antitumor activity against human AGS cells by trypan blue exclusion assay 18088089
HCT-15 IC50 = 20.0 nM 7.7 Antitumor activity against human HCT15 cells by trypan blue exclusion assay 18088089
DU-145 IC50 = 25.0 nM 7.6 Antitumor activity against AR-negative human DU145 cells by trypan blue exclusio... 18088089

Literature References

PubMed DOI Target Context # Activities
18088089 10.1021/jm701077b NON-PROTEIN TARGET 10
18088089 10.1021/jm701077b BT-20 4
18088089 10.1021/jm701077b CCRF-CEM 2
18088089 10.1021/jm701077b A549 1
18088089 10.1021/jm701077b HUVEC 1
18088089 10.1021/jm701077b MOLT-4 1
18088089 10.1021/jm701077b K562 1
18088089 10.1021/jm701077b SK-MEL-28 1
18088089 10.1021/jm701077b SW480 1
18088089 10.1021/jm701077b HCT-15 1
18088089 10.1021/jm701077b HCT-116 1
18088089 10.1021/jm701077b COLO 205 1
18088089 10.1021/jm701077b AGS 1
18088089 10.1021/jm701077b MIA PaCa-2 1
18088089 10.1021/jm701077b SK-OV-3 1
18088089 10.1021/jm701077b PC-3 1
18088089 10.1021/jm701077b OVCAR-3 1
18088089 10.1021/jm701077b MCF7 1
18088089 10.1021/jm701077b T47D 1
18088089 10.1021/jm701077b DLD-1 1

Data from ChEMBL 36 via Core Engine