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Compound Detail

CHEMBL5404518

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COc1ccc(SC2=C(c3ccc(O)cc3O)C(=O)c3c(O)cccc3C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5404518
Phase Preclinical
Structure Type MOL
InChI Key KRDUKFLZZKMMPR-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

420.4
MW (Da)
4.39
ALogP
7
HBA
3
HBD
104.1
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H16O6S
MW 420.44
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 0.39

Activity Summary

IC50 9 meas. best 6.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein disulfide-isomerase
CHEMBL5422
 IC50 6.33 5.985 470.0 2
Platelet
CHEMBL4296519
 IC50 5.86 5.575 1370.0 2
RPMI-8226
CHEMBL614882
 IC50 5.23 5.23 5890.0 1
EA.hy 926
CHEMBL4296410
 IC50 4.96 4.96 10970.0 1
U-87 MG
CHEMBL614247
 IC50 4.95 4.95 11220.0 1
MDA-MB-231
CHEMBL400
 IC50 4.79 4.79 16030.0 1
A549
CHEMBL392
 IC50 4.76 4.76 17550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein disulfide-isomerase IC50 = 470.0 nM 6.33 Inhibition of PDI in human platelets assessed as inhibition of E-GSH formation u... 38381886
Platelet IC50 = 1370.0 nM 5.86 Antiplatelet activity in human platelets assessed as inhibition of U46619-induce... 38381886
Protein disulfide-isomerase IC50 = 2270.0 nM 5.64 Inhibition of human recombinant PDI assessed as inhibition of E-GSH formation us... 38381886
Platelet IC50 = 5190.0 nM 5.29 Antiplatelet activity in human platelets assessed as inhibition of collagen-indu... 38381886
RPMI-8226 IC50 = 5890.0 nM 5.23 Cytotoxicity against human RPMI-8226 cells assessed as reduction in cell viabili... 38381886
EA.hy 926 IC50 = 10970.0 nM 4.96 Cytotoxicity against human EA.hy 926 cells assessed as reduction in cell viabili... 38381886
U-87 MG IC50 = 11220.0 nM 4.95 Cytotoxicity against human U87 cells assessed as reduction in cell viability inc... 38381886
MDA-MB-231 IC50 = 16030.0 nM 4.79 Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... 38381886
A549 IC50 = 17550.0 nM 4.76 Cytotoxicity against human A549 cells assessed as reduction in cell viability in... 38381886

Literature References

PubMed DOI Target Context # Activities
38381886 10.1021/acs.jmedchem.3c02107 Protein disulfide-isomerase 3
38381886 10.1021/acs.jmedchem.3c02107 Platelet 2
38381886 10.1021/acs.jmedchem.3c02107 No relevant target 2
38381886 10.1021/acs.jmedchem.3c02107 A549 1
38381886 10.1021/acs.jmedchem.3c02107 MDA-MB-231 1
38381886 10.1021/acs.jmedchem.3c02107 U-87 MG 1
38381886 10.1021/acs.jmedchem.3c02107 RPMI-8226 1
38381886 10.1021/acs.jmedchem.3c02107 EA.hy 926 1
38381886 10.1021/acs.jmedchem.3c02107 Unchecked 1

Data from ChEMBL 36 via Core Engine