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Compound Detail

CHEMBL5408166

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CC(=O)OC[C@H]1O[C@@H](SC2=C(c3ccc(O)cc3O)C(=O)c3c(O)cccc3C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5408166
Phase Preclinical
Structure Type MOL
InChI Key LTEBXJABOGQTMD-PLOQDKEESA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

644.6
MW (Da)
2.41
ALogP
15
HBA
3
HBD
209.3
PSA (Ų)
0.28
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H28O14S
MW 644.61
Aromatic Rings 2
Heavy Atoms 45
NP-Likeness 1.04

Activity Summary

IC50 9 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein disulfide-isomerase
CHEMBL5422
 IC50 6.34 6.255 460.0 2
RPMI-8226
CHEMBL614882
 IC50 5.51 5.51 3070.0 1
Platelet
CHEMBL4296519
 IC50 5.45 5.315 3540.0 2
EA.hy 926
CHEMBL4296410
 IC50 5.16 5.16 6870.0 1
U-87 MG
CHEMBL614247
 IC50 5.13 5.13 7390.0 1
MDA-MB-231
CHEMBL400
 IC50 4.95 4.95 11320.0 1
A549
CHEMBL392
 IC50 4.9 4.9 12620.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein disulfide-isomerase IC50 = 460.0 nM 6.34 Inhibition of PDI in human platelets assessed as inhibition of E-GSH formation u... 38381886
Protein disulfide-isomerase IC50 = 670.0 nM 6.17 Inhibition of human recombinant PDI assessed as inhibition of E-GSH formation us... 38381886
RPMI-8226 IC50 = 3070.0 nM 5.51 Cytotoxicity against human RPMI-8226 cells assessed as reduction in cell viabili... 38381886
Platelet IC50 = 3540.0 nM 5.45 Antiplatelet activity in human platelets assessed as inhibition of U46619-induce... 38381886
Platelet IC50 = 6650.0 nM 5.18 Antiplatelet activity in human platelets assessed as inhibition of collagen-indu... 38381886
EA.hy 926 IC50 = 6870.0 nM 5.16 Cytotoxicity against human EA.hy 926 cells assessed as reduction in cell viabili... 38381886
U-87 MG IC50 = 7390.0 nM 5.13 Cytotoxicity against human U87 cells assessed as reduction in cell viability inc... 38381886
MDA-MB-231 IC50 = 11320.0 nM 4.95 Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... 38381886
A549 IC50 = 12620.0 nM 4.9 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
38381886 10.1021/acs.jmedchem.3c02107 ADMET 1
38381886 10.1021/acs.jmedchem.3c02107 No relevant target 1

Data from ChEMBL 36 via Core Engine