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Compound Detail

CHEMBL112597

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S=C(Nc1ccccn1)c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL112597
Phase Preclinical
Structure Type MOL
InChI Key UGWOJXZJIZUKDP-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

215.3
MW (Da)
2.26
ALogP
3
HBA
1
HBD
37.8
PSA (Ų)
0.78
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 C11H9N3S
MW 215.28
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -1.53

Activity Summary

IC50 6 meas. best 4.3
EC50 4 meas. best 5.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear factor NF-kappa-B complex
CHEMBL2094258
 EC50 5.69 5.69 2028.0 1
Unchecked
CHEMBL612545
 EC50 5.27 5.17 5371.0 3
Cysteine protease ATG4B
CHEMBL1741221
 IC50 4.3 4.2917 50000.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear factor NF-kappa-B complex EC50 = 2028.0 nM 5.69 PUBCHEM_BIOASSAY: Name: High Throughput Screen to Identify Compounds that increa... -
Unchecked EC50 = 5371.0 nM 5.27 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 5479.0 nM 5.26 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 10400.0 nM 4.98 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -
Cysteine protease ATG4B IC50 = 50000.0 nM 4.3 Inhibition of ATG4B (unknown origin) 36283182
Cysteine protease ATG4B IC50 = 51000.0 nM 4.29 Inhibition of Atg4B (unknown origin) using LC3B-GST as substrate preincubated fo... 27517808
Cysteine protease ATG4B IC50 = 51000.0 nM 4.29 Inhibition of ATG4B (unknown origin) using GST-labelled LC3B as substrate after ... 31226656
Cysteine protease ATG4B IC50 = 51000.0 nM 4.29 Inhibition of ATG4B (unknown origin) using LC3B-GST as substrate preincubated fo... 27563406
Cysteine protease ATG4B IC50 = 51000.0 nM 4.29 Inhibition of ATG4B in human SAOS-2 cells using GFP-LC3B as substrate incubated ... 33077263
Cysteine protease ATG4B IC50 = 51000.0 nM 4.29 Inhibition of ATG4B (unknown origin) using pim-FG-PABA-AMC as substrate by fluor... 38295689

Literature References

PubMed DOI Target Context # Activities
38352843 10.1021/acsmedchemlett.3c00505 Unchecked 6
27517808 10.1016/j.ejmech.2016.07.073 Cysteine protease ATG4B 2
2296028 10.1021/jm00163a053 Rattus norvegicus 1
31226656 10.1016/j.ejmech.2019.05.086 Cysteine protease ATG4B 1
27563406 10.1021/acsmedchemlett.6b00208 Cysteine protease ATG4B 1
33077263 10.1016/j.ejmech.2020.112917 Cysteine protease ATG4B 1
36283182 10.1016/j.ejmech.2022.114846 Cysteine protease ATG4B 1
38352843 10.1021/acsmedchemlett.3c00505 Cysteine protease ATG4B 1
38295689 10.1016/j.ejmech.2023.116117 Cysteine protease ATG4B 1

Data from ChEMBL 36 via Core Engine