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Compound Detail

CHEMBL3604102

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COc1ccc(OC2=CC(=O)c3cccc(O)c3C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3604102
Phase Preclinical
Structure Type MOL
InChI Key VTTOUOKMZWJFAL-UHFFFAOYSA-N
10
Targets
12
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

296.3
MW (Da)
2.74
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.94
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H12O5
MW 296.28
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 1.08

Activity Summary

IC50 12 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Platelet
CHEMBL4296519
 IC50 6.46 6.165 350.0 2
RPMI-8226
CHEMBL614882
 IC50 6.24 6.24 570.0 1
L6
CHEMBL614793
 IC50 5.98 5.98 1040.0 1
Protein disulfide-isomerase
CHEMBL5422
 IC50 5.95 5.905 1120.0 2
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.77 5.77 1710.0 1
Leishmania donovani
CHEMBL367
 IC50 5.5 5.5 3130.0 1
EA.hy 926
CHEMBL4296410
 IC50 5.22 5.22 6030.0 1
MDA-MB-231
CHEMBL400
 IC50 5.18 5.18 6620.0 1
A549
CHEMBL392
 IC50 4.92 4.92 11980.0 1
U-87 MG
CHEMBL614247
 IC50 4.9 4.9 12570.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Platelet IC50 = 350.0 nM 6.46 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
L6 IC50 = 1040.0 nM 5.98 Cytotoxicity against rat L6 cells after 72 hrs by alamar blue assay 26237241
Protein disulfide-isomerase IC50 = 1120.0 nM 5.95 Inhibition of PDI in human platelets assessed as inhibition of E-GSH formation u... 38381886
Platelet IC50 = 1350.0 nM 5.87 Antiplatelet activity in human platelets assessed as inhibition of U46619-induce... 38381886
Protein disulfide-isomerase IC50 = 1370.0 nM 5.86 Inhibition of human recombinant PDI assessed as inhibition of E-GSH formation us... 38381886
Trypanosoma brucei rhodesiense IC50 = 1710.0 nM 5.77 Antitrypanosomal activity against bloodstream forms of Trypanosoma brucei rhodes... 26237241
Leishmania donovani IC50 = 3130.0 nM 5.5 Antitrypanosomal activity against amastigotes of Leishmania donovani MHOM/ET/67/... 26237241
EA.hy 926 IC50 = 6030.0 nM 5.22 Cytotoxicity against human EA.hy 926 cells assessed as reduction in cell viabili... 38381886
MDA-MB-231 IC50 = 6620.0 nM 5.18 Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... 38381886
A549 IC50 = 11980.0 nM 4.92 Cytotoxicity against human A549 cells assessed as reduction in cell viability in... 38381886
U-87 MG IC50 = 12570.0 nM 4.9 Cytotoxicity against human U87 cells assessed as reduction in cell viability inc... 38381886

Literature References

PubMed DOI Target Context # Activities
26237241 10.1021/acs.jmedchem.5b00748 Unchecked 4
38381886 10.1021/acs.jmedchem.3c02107 Protein disulfide-isomerase 2
38381886 10.1021/acs.jmedchem.3c02107 Platelet 2
26237241 10.1021/acs.jmedchem.5b00748 Trypanosoma brucei rhodesiense 1
26237241 10.1021/acs.jmedchem.5b00748 Trypanosoma cruzi 1
26237241 10.1021/acs.jmedchem.5b00748 Leishmania donovani 1
26237241 10.1021/acs.jmedchem.5b00748 L6 1
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