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Compound Detail

CHEMBL5399770

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CC(=O)O[C@@H]1O[C@H](CSC2=CC(=O)c3cccc(O)c3C2=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5399770
Phase Preclinical
Structure Type MOL
InChI Key NIWUSTRVMSEHNV-ASDZUOGYSA-N
8
Targets
11
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

536.5
MW (Da)
1.47
ALogP
13
HBA
1
HBD
168.8
PSA (Ų)
0.39
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24O12S
MW 536.51
Aromatic Rings 1
Heavy Atoms 37
NP-Likeness 1.25

Activity Summary

IC50 11 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RPMI-8226
CHEMBL614882
 IC50 7.21 6.725 61.0 2
Protein disulfide-isomerase
CHEMBL5422
 IC50 6.38 6.055 420.0 2
Platelet
CHEMBL4296519
 IC50 6.25 6.135 560.0 2
MDA-MB-231
CHEMBL400
 IC50 5.16 5.16 6960.0 1
Protein disulfide-isomerase A3
CHEMBL4296001
 IC50 5.16 5.16 6980.0 1
EA.hy 926
CHEMBL4296410
 IC50 5.14 5.14 7270.0 1
Protein disulfide-isomerase A4
CHEMBL4295717
 IC50 4.87 4.87 13660.0 1
A549
CHEMBL392
 IC50 4.43 4.43 36780.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RPMI-8226 IC50 = 61.0 nM 7.21 Cytotoxicity against human RPMI-8226 cells assessed as reduction in cell viabili... 38381886
Protein disulfide-isomerase IC50 = 420.0 nM 6.38 Inhibition of PDI in human platelets assessed as inhibition of E-GSH formation u... 38381886
Platelet IC50 = 560.0 nM 6.25 Antiplatelet activity in human platelets assessed as inhibition of collagen-indu... 38381886
RPMI-8226 IC50 = 570.0 nM 6.24 Cytotoxicity against human RPMI-8226 cells assessed as reduction in cell viabili... 38381886
Platelet IC50 = 950.0 nM 6.02 Antiplatelet activity in human platelets assessed as inhibition of U46619-induce... 38381886
Protein disulfide-isomerase IC50 = 1870.0 nM 5.73 Inhibition of human recombinant PDI assessed as inhibition of E-GSH formation us... 38381886
MDA-MB-231 IC50 = 6960.0 nM 5.16 Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... 38381886
Protein disulfide-isomerase A3 IC50 = 6980.0 nM 5.16 Inhibition of human recombinant ERp57 assessed as inhibition of E-GSH formation ... 38381886
EA.hy 926 IC50 = 7270.0 nM 5.14 Cytotoxicity against human EA.hy 926 cells assessed as reduction in cell viabili... 38381886
Protein disulfide-isomerase A4 IC50 = 13660.0 nM 4.87 Inhibition of human recombinant ERp72 assessed as inhibition of E-GSH formation ... 38381886
A549 IC50 = 36780.0 nM 4.43 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 Platelet 7
38381886 10.1021/acs.jmedchem.3c02107 Unchecked 4
38381886 10.1021/acs.jmedchem.3c02107 Protein disulfide-isomerase 3
38381886 10.1021/acs.jmedchem.3c02107 A549 2
38381886 10.1021/acs.jmedchem.3c02107 RPMI-8226 2
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 EA.hy 926 1
38381886 10.1021/acs.jmedchem.3c02107 Protein disulfide-isomerase A3 1
38381886 10.1021/acs.jmedchem.3c02107 Protein disulfide-isomerase A4 1

Data from ChEMBL 36 via Core Engine