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Compound Detail

CHEMBL4442682

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COc1ccc(/C=C/C(=O)/C=C/c2nc(C)c(C)nc2C)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4442682
Phase Preclinical
Structure Type MOL
InChI Key SFBAWNLZAIHSLJ-ZOIFJEAISA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
3.71
ALogP
5
HBA
0
HBD
61.3
PSA (Ų)
0.75
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N2O3
MW 338.41
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.08

Activity Summary

IC50 8 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549/CDDP
CHEMBL4483225
 IC50 5.54 5.54 2850.0 1
A549
CHEMBL392
 IC50 5.51 5.51 3070.0 1
Thioredoxin reductase
CHEMBL2096978
 IC50 5.38 5.29 4120.0 3
Unchecked
CHEMBL612545
 IC50 5.23 5.0367 5910.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549/CDDP IC50 = 2850.0 nM 5.54 Antiproliferative activity against human A549/CDDP cells after 72 hrs by MTT ass... 26891099
A549 IC50 = 3070.0 nM 5.51 Antiproliferative activity against human A549 cells after 72 hrs by MTT assay 26891099
Thioredoxin reductase IC50 = 4120.0 nM 5.38 Inhibition of thioredoxin reductase in human A549 cells by DTNB dye based microp... 26891099
Thioredoxin reductase IC50 = 4260.0 nM 5.37 Inhibition of thioredoxin reductase in human A549/CDDP cells by DTNB dye based m... 26891099
Unchecked IC50 = 5910.0 nM 5.23 Antiproliferative activity against human LTEP-G2 cells after 72 hrs by MTT assay 26891099
Unchecked IC50 = 6320.0 nM 5.2 Antiproliferative activity against human SPC-A1 cells after 72 hrs by MTT assay 26891099
Thioredoxin reductase IC50 = 7630.0 nM 5.12 Inhibition of thioredoxin reductase (unknown origin) after 2 hrs by DTNB dye bas... 26891099
Unchecked IC50 = 20760.0 nM 4.68 Cytotoxicity against NHBE cells after 72 hrs by MTT assay 26891099

Literature References

PubMed DOI Target Context # Activities
26891099 10.1021/acs.jmedchem.5b01203 Thioredoxin reductase 3
26891099 10.1021/acs.jmedchem.5b01203 Unchecked 3
26891099 10.1021/acs.jmedchem.5b01203 A549/CDDP 1
26891099 10.1021/acs.jmedchem.5b01203 A549 1

Data from ChEMBL 36 via Core Engine