Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL253178

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(O)c2)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL253178
Phase Preclinical
Structure Type MOL
InChI Key GHPUSRLWNSTQIK-BQYQJAHWSA-N
24
Targets
34
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

394.4
MW (Da)
3.01
ALogP
7
HBA
1
HBD
91.3
PSA (Ų)
0.74
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 C19H22O7S
MW 394.45
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.21

Activity Summary

IC50 34 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DLD-1
CHEMBL614285
 IC50 8.52 8.52 3.0 1
DU-145
CHEMBL613508
 IC50 8.52 8.52 3.0 1
K562
CHEMBL385
 IC50 8.4 8.4 4.0 1
MCF7
CHEMBL387
 IC50 8.4 8.4 4.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.4 8.266 4.0 10
MIA PaCa-2
CHEMBL614725
 IC50 8.4 8.4 4.0 1
Raji
CHEMBL614628
 IC50 8.4 8.4 4.0 1
MOLT-4
CHEMBL614177
 IC50 8.3 8.3 5.0 1
2008
CHEMBL612818
 IC50 8.3 8.3 5.0 1
SK-OV-3
CHEMBL614925
 IC50 8.22 8.22 6.0 1
T47D
CHEMBL614361
 IC50 8.22 8.22 6.0 1
OVCAR-3
CHEMBL614213
 IC50 8.22 8.22 6.0 1
AGS
CHEMBL613860
 IC50 8.15 8.15 7.0 1
SW480
CHEMBL612544
 IC50 8.15 8.15 7.0 1
Daudi
CHEMBL614281
 IC50 8.15 8.15 7.0 1
SK-MEL-28
CHEMBL614919
 IC50 8.15 8.15 7.0 1
HCT-15
CHEMBL612263
 IC50 8.1 8.1 8.0 1
PC-3
CHEMBL390
 IC50 8.1 8.1 8.0 1
HCT-116
CHEMBL394
 IC50 8.05 8.05 9.0 1
COLO 205
CHEMBL614561
 IC50 8.05 8.05 9.0 1
CCRF-CEM
CHEMBL382
 IC50 8.05 8.025 9.0 2
BT-20
CHEMBL613870
 IC50 8.0 8.0 10.0 1
CEM/C2
CHEMBL612406
 IC50 8.0 8.0 10.0 1
A549
CHEMBL392
 IC50 8.0 8.0 10.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DLD-1 IC50 = 3.0 nM 8.52 Antitumor activity against human DLD1 cells by trypan blue exclusion assay 18088089
DU-145 IC50 = 3.0 nM 8.52 Antitumor activity against AR-negative human DU145 cells by trypan blue exclusio... 18088089
K562 IC50 = 4.0 nM 8.4 Antitumor activity against human K562 cells by trypan blue exclusion assay 18088089
NON-PROTEIN TARGET IC50 = 4.0 nM 8.4 Antitumor activity against human H157 cells by trypan blue exclusion assay 18088089
MCF7 IC50 = 4.0 nM 8.4 Antitumor activity against ER-positive human MCF7 cells by trypan blue exclusion... 18088089
MIA PaCa-2 IC50 = 4.0 nM 8.4 Antitumor activity against human MiaPaCa2 cells by trypan blue exclusion assay 18088089
Raji IC50 = 4.0 nM 8.4 Antitumor activity against human Raji cells by trypan blue exclusion assay 18088089
NON-PROTEIN TARGET IC50 = 4.0 nM 8.4 Antitumor activity against human multidrug-resistant 2008/17/4 cells by trypan b... 18088089
NON-PROTEIN TARGET IC50 = 5.0 nM 8.3 Antitumor activity against human N417 cells by trypan blue exclusion assay 18088089
NON-PROTEIN TARGET IC50 = 5.0 nM 8.3 Antitumor activity against human RF48 cells by trypan blue exclusion assay 18088089
MOLT-4 IC50 = 5.0 nM 8.3 Antitumor activity against human MOLT4 cells by trypan blue exclusion assay 18088089
NON-PROTEIN TARGET IC50 = 5.0 nM 8.3 Antitumor activity against human multidrug-resistant MES-SA/DX5 cells by trypan ... 18088089
2008 IC50 = 5.0 nM 8.3 Antitumor activity against human 2008 cells by trypan blue exclusion assay 18088089
NON-PROTEIN TARGET IC50 = 6.0 nM 8.22 Antitumor activity against human Namalwa cells by trypan blue exclusion assay 18088089
NON-PROTEIN TARGET IC50 = 6.0 nM 8.22 Antitumor activity against human MES-SA cells by trypan blue exclusion assay 18088089
NON-PROTEIN TARGET IC50 = 6.0 nM 8.22 Antitumor activity against human RF1 cells by trypan blue exclusion assay 18088089
OVCAR-3 IC50 = 6.0 nM 8.22 Antitumor activity against human OVCAR-3 cells by trypan blue exclusion assay 18088089
T47D IC50 = 6.0 nM 8.22 Antitumor activity against ER-positive human T47D cells by trypan blue exclusion... 18088089
SK-OV-3 IC50 = 6.0 nM 8.22 Antitumor activity against human SKOV3 cells by trypan blue exclusion assay 18088089
NON-PROTEIN TARGET IC50 = 7.0 nM 8.15 Antitumor activity against human U87 cells by trypan blue exclusion assay 18088089

Literature References

PubMed DOI Target Context # Activities
18088089 10.1021/jm701077b NON-PROTEIN TARGET 10
18088089 10.1021/jm701077b MIA PaCa-2 2
18088089 10.1021/jm701077b HUVEC 2
18088089 10.1021/jm701077b CCRF-CEM 2
18088089 10.1021/jm701077b BT-20 2
18088089 10.1021/jm701077b DU-145 2
18088089 10.1021/jm701077b AGS 1
18088089 10.1021/jm701077b ADMET 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 DLD-1 1
18088089 10.1021/jm701077b A549 1
18088089 10.1021/jm701077b K562 1
18088089 10.1021/jm701077b SK-OV-3 1
18088089 10.1021/jm701077b OVCAR-3 1
18088089 10.1021/jm701077b PC-3 1
18088089 10.1021/jm701077b MCF7 1

Data from ChEMBL 36 via Core Engine