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Compound Detail

CHEMBL4849098

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Oc1ccccc1-c1nc(Cc2ccccc2)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4849098
Phase Preclinical
Structure Type MOL
InChI Key YYPDSPUGDQIDOX-UHFFFAOYSA-N
8
Targets
12
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

252.3
MW (Da)
3.03
ALogP
4
HBA
1
HBD
59.1
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H12N2O2
MW 252.27
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -1.02

Activity Summary

IC50 11 meas. best 7.8
EC50 1 meas. best 7.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Inhibitor of nuclear factor kappa-B kinase subunit alpha
CHEMBL3476
 IC50 7.8 7.795 15.9 2
Thioredoxin reductase 1, cytoplasmic
CHEMBL1927
 IC50 7.75 7.75 17.9 2
NADPH oxidase 4
CHEMBL1250375
 IC50 7.66 7.66 21.9 2
Caco-2
CHEMBL614058
 IC50 7.57 7.57 27.2 1
HepG2
CHEMBL395
 IC50 7.56 7.56 27.3 1
No relevant target
CHEMBL2362975
 EC50 7.35 7.35 45.0 1
MDA-MB-231
CHEMBL400
 IC50 7.11 7.11 78.6 1
WI-38
CHEMBL614391
 IC50 6.71 6.71 196.2 1
No relevant target
CHEMBL2362975
 IC50 6.23 6.23 585.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Inhibitor of nuclear factor kappa-B kinase subunit alpha IC50 = 15.94 nM 7.8 Inhibition of IKKalpha (unknown origin) by ADP-Glo kinase assay 33901898
Inhibitor of nuclear factor kappa-B kinase subunit alpha IC50 = 16.03 nM 7.79 Inhibition of IKKalpha (unknown origin) by ADP-Glo kinase assay 33901898
Thioredoxin reductase 1, cytoplasmic IC50 = 17.89 nM 7.75 Inhibition of TrxR1 (unknown origin) assessed as reduction in DTNB to TNB by col... 33901898
Thioredoxin reductase 1, cytoplasmic IC50 = 17.91 nM 7.75 Inhibition of TrxR1 (unknown origin) assessed as reduction in DTNB to TNB by col... 33901898
NADPH oxidase 4 IC50 = 21.94 nM 7.66 Inhibition of human NADPH oxidase 4 by quantitative sandwich enzyme immunoassay ... 33901898
NADPH oxidase 4 IC50 = 21.98 nM 7.66 Inhibition of human NADPH oxidase 4 by quantitative sandwich enzyme immunoassay ... 33901898
Caco-2 IC50 = 27.2 nM 7.57 Anticancer activity against human Caco-2 cells assessed as reduction in cell via... 33901898
HepG2 IC50 = 27.3 nM 7.56 Anticancer activity against human HepG2 cells assessed as reduction in cell viab... 33901898
No relevant target EC50 = 45.0 nM 7.35 Metal chelating activity of the compound assessed as decrease in the Fe2+-phenan... 33901898
MDA-MB-231 IC50 = 78.6 nM 7.11 Anticancer activity against human MDA-MB-231 cells assessed as reduction in cell... 33901898
WI-38 IC50 = 196.2 nM 6.71 Cytotoxicity against human WI-38 cells assessed as reduction in cell viability a... 33901898
No relevant target IC50 = 585.0 nM 6.23 Antioxidant activity assessed as DPPH radical scavenging activity after 30 mins ... 33901898

Literature References

PubMed DOI Target Context # Activities
33901898 10.1016/j.ejmech.2021.113475 HepG2 6
33901898 10.1016/j.ejmech.2021.113475 MDA-MB-231 5
33901898 10.1016/j.ejmech.2021.113475 Caco-2 5
33901898 10.1016/j.ejmech.2021.113475 Unchecked 3
33901898 10.1016/j.ejmech.2021.113475 No relevant target 2
33901898 10.1016/j.ejmech.2021.113475 WI-38 2
33901898 10.1016/j.ejmech.2021.113475 ADMET 2
33901898 10.1016/j.ejmech.2021.113475 Thioredoxin reductase 1, cytoplasmic 2
33901898 10.1016/j.ejmech.2021.113475 Inhibitor of nuclear factor kappa-B kinase subunit alpha 2
33901898 10.1016/j.ejmech.2021.113475 NADPH oxidase 4 2
33901898 10.1016/j.ejmech.2021.113475 Nuclear factor erythroid 2-related factor 2 1

Data from ChEMBL 36 via Core Engine