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Compound Detail

CHEMBL5425232

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O=C1C=C(Sc2ccc(O)cc2)C(=O)c2c(O)cccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5425232
Phase Preclinical
Structure Type MOL
InChI Key YBKODABFAUCIHI-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

298.3
MW (Da)
3.15
ALogP
5
HBA
2
HBD
74.6
PSA (Ų)
0.89
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H10O4S
MW 298.32
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.69

Activity Summary

IC50 9 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RPMI-8226
CHEMBL614882
 IC50 6.24 6.24 580.0 1
Platelet
CHEMBL4296519
 IC50 6.12 6.005 750.0 2
Protein disulfide-isomerase
CHEMBL5422
 IC50 6.11 5.965 770.0 2
EA.hy 926
CHEMBL4296410
 IC50 5.25 5.25 5690.0 1
U-87 MG
CHEMBL614247
 IC50 5.19 5.19 6400.0 1
MDA-MB-231
CHEMBL400
 IC50 5.16 5.16 6920.0 1
A549
CHEMBL392
 IC50 4.79 4.79 16070.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RPMI-8226 IC50 = 580.0 nM 6.24 Cytotoxicity against human RPMI-8226 cells assessed as reduction in cell viabili... 38381886
Platelet IC50 = 750.0 nM 6.12 Antiplatelet activity in human platelets assessed as inhibition of collagen-indu... 38381886
Protein disulfide-isomerase IC50 = 770.0 nM 6.11 Inhibition of PDI in human platelets assessed as inhibition of E-GSH formation u... 38381886
Platelet IC50 = 1300.0 nM 5.89 Antiplatelet activity in human platelets assessed as inhibition of U46619-induce... 38381886
Protein disulfide-isomerase IC50 = 1500.0 nM 5.82 Inhibition of human recombinant PDI assessed as inhibition of E-GSH formation us... 38381886
EA.hy 926 IC50 = 5690.0 nM 5.25 Cytotoxicity against human EA.hy 926 cells assessed as reduction in cell viabili... 38381886
U-87 MG IC50 = 6400.0 nM 5.19 Cytotoxicity against human U87 cells assessed as reduction in cell viability inc... 38381886
MDA-MB-231 IC50 = 6920.0 nM 5.16 Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... 38381886
A549 IC50 = 16070.0 nM 4.79 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 2
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