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Compound Detail

CHEMBL5431799

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COc1cccc(SC2=CC(=O)c3cccc(O)c3C2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5431799
Phase Preclinical
Structure Type MOL
InChI Key FKUQPQABTSLCJZ-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

312.4
MW (Da)
3.46
ALogP
5
HBA
1
HBD
63.6
PSA (Ų)
0.94
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H12O4S
MW 312.35
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.44

Activity Summary

IC50 9 meas. best 6.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Platelet
CHEMBL4296519
 IC50 6.42 6.11 380.0 2
Protein disulfide-isomerase
CHEMBL5422
 IC50 6.15 6.115 710.0 2
RPMI-8226
CHEMBL614882
 IC50 6.11 6.11 770.0 1
MDA-MB-231
CHEMBL400
 IC50 5.25 5.25 5570.0 1
EA.hy 926
CHEMBL4296410
 IC50 5.16 5.16 6890.0 1
U-87 MG
CHEMBL614247
 IC50 5.09 5.09 8060.0 1
A549
CHEMBL392
 IC50 4.86 4.86 13860.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Platelet IC50 = 380.0 nM 6.42 Antiplatelet activity in human platelets assessed as inhibition of collagen-indu... 38381886
Protein disulfide-isomerase IC50 = 710.0 nM 6.15 Inhibition of human recombinant PDI assessed as inhibition of E-GSH formation us... 38381886
RPMI-8226 IC50 = 770.0 nM 6.11 Cytotoxicity against human RPMI-8226 cells assessed as reduction in cell viabili... 38381886
Protein disulfide-isomerase IC50 = 840.0 nM 6.08 Inhibition of PDI in human platelets assessed as inhibition of E-GSH formation u... 38381886
Platelet IC50 = 1600.0 nM 5.8 Antiplatelet activity in human platelets assessed as inhibition of U46619-induce... 38381886
MDA-MB-231 IC50 = 5570.0 nM 5.25 Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... 38381886
EA.hy 926 IC50 = 6890.0 nM 5.16 Cytotoxicity against human EA.hy 926 cells assessed as reduction in cell viabili... 38381886
U-87 MG IC50 = 8060.0 nM 5.09 Cytotoxicity against human U87 cells assessed as reduction in cell viability inc... 38381886
A549 IC50 = 13860.0 nM 4.86 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 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