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Compound Detail

CHEMBL1876217

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Oc1ccccc1-c1nc(-c2ccccc2)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1876217
Phase Preclinical
Structure Type MOL
InChI Key VNCIJMRFIRKERM-UHFFFAOYSA-N
12
Targets
16
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

238.2
MW (Da)
3.11
ALogP
4
HBA
1
HBD
59.1
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H10N2O2
MW 238.25
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -1.16

Activity Summary

IC50 15 meas. best 7.96
EC50 1 meas. best 6.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Inhibitor of nuclear factor kappa-B kinase subunit alpha
CHEMBL3476
 IC50 7.96 7.96 11.0 2
Thioredoxin reductase 1, cytoplasmic
CHEMBL1927
 IC50 7.88 7.88 13.2 2
NADPH oxidase 4
CHEMBL1250375
 IC50 7.79 7.79 16.4 2
HepG2
CHEMBL395
 IC50 7.63 7.63 23.5 1
Caco-2
CHEMBL614058
 IC50 7.6 7.6 25.1 1
MDA-MB-231
CHEMBL400
 IC50 7.19 7.19 64.3 1
No relevant target
CHEMBL2362975
 EC50 6.99 6.99 103.0 1
WI-38
CHEMBL614391
 IC50 6.63 6.63 235.7 1
No relevant target
CHEMBL2362975
 IC50 6.04 6.04 912.0 1
Caspase-3
CHEMBL2334
 IC50 5.96 5.96 1090.0 1
Sentrin-specific protease 7
CHEMBL1741213
 IC50 5.81 5.81 1550.0 1
Sentrin-specific protease 6
CHEMBL1741215
 IC50 5.76 5.76 1750.0 1
Sentrin-specific protease 8
CHEMBL1741207
 IC50 5.73 5.73 1860.0 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 = 11.0 nM 7.96 Inhibition of IKKalpha (unknown origin) by ADP-Glo kinase assay 33901898
Inhibitor of nuclear factor kappa-B kinase subunit alpha IC50 = 11.02 nM 7.96 Inhibition of IKKalpha (unknown origin) by ADP-Glo kinase assay 33901898
Thioredoxin reductase 1, cytoplasmic IC50 = 13.19 nM 7.88 Inhibition of TrxR1 (unknown origin) assessed as reduction in DTNB to TNB by col... 33901898
Thioredoxin reductase 1, cytoplasmic IC50 = 13.21 nM 7.88 Inhibition of TrxR1 (unknown origin) assessed as reduction in DTNB to TNB by col... 33901898
NADPH oxidase 4 IC50 = 16.4 nM 7.79 Inhibition of human NADPH oxidase 4 by quantitative sandwich enzyme immunoassay ... 33901898
NADPH oxidase 4 IC50 = 16.41 nM 7.79 Inhibition of human NADPH oxidase 4 by quantitative sandwich enzyme immunoassay ... 33901898
HepG2 IC50 = 23.5 nM 7.63 Anticancer activity against human HepG2 cells assessed as reduction in cell viab... 33901898
Caco-2 IC50 = 25.1 nM 7.6 Anticancer activity against human Caco-2 cells assessed as reduction in cell via... 33901898
MDA-MB-231 IC50 = 64.3 nM 7.19 Anticancer activity against human MDA-MB-231 cells assessed as reduction in cell... 33901898
No relevant target EC50 = 103.0 nM 6.99 Metal chelating activity of the compound assessed as decrease in the Fe2+-phenan... 33901898
WI-38 IC50 = 235.7 nM 6.63 Cytotoxicity against human WI-38 cells assessed as reduction in cell viability a... 33901898
No relevant target IC50 = 912.0 nM 6.04 Antioxidant activity assessed as DPPH radical scavenging activity after 30 mins ... 33901898
Caspase-3 IC50 = 1090.0 nM 5.96 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 7 IC50 = 1550.0 nM 5.81 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 6 IC50 = 1750.0 nM 5.76 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 8 IC50 = 1860.0 nM 5.73 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -

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 Nuclear factor erythroid 2-related factor 2 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

Data from ChEMBL 36 via Core Engine