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Compound Detail

CHEMBL5440854

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O=C1c2ccccc2C(=O)N1CC[Se][Se]CCN1C(=O)c2ccccc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5440854
Phase Preclinical
Structure Type MOL
InChI Key IMZXETXDVAKDSY-UHFFFAOYSA-N
10
Targets
11
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

506.3
MW (Da)

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16N2O4Se2
MW 506.28

Activity Summary

IC50 11 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutaminase kidney isoform, mitochondrial
CHEMBL2146302
 IC50 6.4 6.04 400.0 2
Thioredoxin reductase
CHEMBL3638339
 IC50 6.16 6.16 700.0 1
H22
CHEMBL614998
 IC50 6.08 6.08 830.0 1
HGC-27
CHEMBL1075463
 IC50 5.92 5.92 1200.0 1
A549
CHEMBL392
 IC50 5.8 5.8 1600.0 1
U-251
CHEMBL615022
 IC50 5.8 5.8 1600.0 1
KATO III stomach cancer cell line
CHEMBL612700
 IC50 5.78 5.78 1650.0 1
HepG2
CHEMBL395
 IC50 5.72 5.72 1900.0 1
ACHN
CHEMBL614519
 IC50 5.68 5.68 2100.0 1
CAKI-1
CHEMBL614067
 IC50 5.48 5.48 3300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutaminase kidney isoform, mitochondrial IC50 = 400.0 nM 6.4 Negative allosteric modulator activity at human wildtype KGA incubated for 5 hrs... 37465295
Thioredoxin reductase IC50 = 700.0 nM 6.16 Negative allosteric modulator activity at Escherichia coli TrxR using DTNB as su... 37465295
H22 IC50 = 830.0 nM 6.08 Antiproliferative activity against mouse H22 cells assessed as cell growth inhib... 37465295
HGC-27 IC50 = 1200.0 nM 5.92 Antiproliferative activity against human HGC-27 cells assessed as cell growth in... 37465295
A549 IC50 = 1600.0 nM 5.8 Antiproliferative activity against human A549 cells assessed as cell growth inhi... 37465295
U-251 IC50 = 1600.0 nM 5.8 Antiproliferative activity against human U-251 cells assessed as cell growth inh... 37465295
KATO III stomach cancer cell line IC50 = 1650.0 nM 5.78 Antiproliferative activity against human KATO III stomach cancer cell line asses... 37465295
HepG2 IC50 = 1900.0 nM 5.72 Antiproliferative activity against human HepG2 cells assessed as cell growth inh... 37465295
ACHN IC50 = 2100.0 nM 5.68 Antiproliferative activity against human ACHN cells assessed as cell growth inhi... 37465295
Glutaminase kidney isoform, mitochondrial IC50 = 2100.0 nM 5.68 Negative allosteric modulator activity at human wildtype KGA using glutamine as ... 37465295
CAKI-1 IC50 = 3300.0 nM 5.48 Antiproliferative activity against human CAKI-1 cells assessed as cell growth in... 37465295

Literature References

PubMed DOI Target Context # Activities
37465295 10.1021/acsmedchemlett.2c00470 H22 3
37465295 10.1021/acsmedchemlett.2c00470 ADMET 3
37465295 10.1021/acsmedchemlett.2c00470 Unchecked 2
37465295 10.1021/acsmedchemlett.2c00470 Glutaminase kidney isoform, mitochondrial 2
37465295 10.1021/acsmedchemlett.2c00470 Thioredoxin reductase 1
37465295 10.1021/acsmedchemlett.2c00470 A549 1
37465295 10.1021/acsmedchemlett.2c00470 U-251 1
37465295 10.1021/acsmedchemlett.2c00470 ACHN 1
37465295 10.1021/acsmedchemlett.2c00470 CAKI-1 1
37465295 10.1021/acsmedchemlett.2c00470 HepG2 1
37465295 10.1021/acsmedchemlett.2c00470 HGC-27 1
37465295 10.1021/acsmedchemlett.2c00470 KATO III stomach cancer cell line 1

Data from ChEMBL 36 via Core Engine