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Compound Detail

CHEMBL4521088

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COc1cccc(/C=C/C(=O)/C=C/c2nc(C)c(C)nc2C)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4521088
Phase Preclinical
Structure Type MOL
InChI Key TXAKPCZAAZDKDV-BNFZFUHLSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

324.4
MW (Da)
3.41
ALogP
5
HBA
1
HBD
72.3
PSA (Ų)
0.85
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20N2O3
MW 324.38
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.13

Activity Summary

IC50 8 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549/CDDP
CHEMBL4483225
 IC50 5.66 5.66 2190.0 1
A549
CHEMBL392
 IC50 5.54 5.54 2850.0 1
Thioredoxin reductase
CHEMBL2096978
 IC50 5.33 5.3133 4640.0 3
Unchecked
CHEMBL612545
 IC50 5.3 5.0967 5010.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549/CDDP IC50 = 2190.0 nM 5.66 Antiproliferative activity against human A549/CDDP cells after 72 hrs by MTT ass... 26891099
A549 IC50 = 2850.0 nM 5.54 Antiproliferative activity against human A549 cells after 72 hrs by MTT assay 26891099
Thioredoxin reductase IC50 = 4730.0 nM 5.33 Inhibition of thioredoxin reductase in human A549 cells by DTNB dye based microp... 26891099
Thioredoxin reductase IC50 = 4640.0 nM 5.33 Inhibition of thioredoxin reductase in human A549/CDDP cells by DTNB dye based m... 26891099
Unchecked IC50 = 5010.0 nM 5.3 Antiproliferative activity against human LTEP-G2 cells after 72 hrs by MTT assay 26891099
Thioredoxin reductase IC50 = 5300.0 nM 5.28 Inhibition of thioredoxin reductase (unknown origin) after 2 hrs by DTNB dye bas... 26891099
Unchecked IC50 = 5710.0 nM 5.24 Antiproliferative activity against human SPC-A1 cells after 72 hrs by MTT assay 26891099
Unchecked IC50 = 17560.0 nM 4.75 Cytotoxicity against NHBE cells after 72 hrs by MTT assay 26891099

Literature References

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