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Compound Detail

CHEMBL5631246

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OCc1cccc(-c2cc3ncnc(Nc4ccc5scnc5c4)c3cc2-c2cccs2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5631246
Phase Preclinical
Structure Type MOL
InChI Key JWDPCUJHMUSEKL-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

466.6
MW (Da)
6.87
ALogP
7
HBA
2
HBD
70.9
PSA (Ų)
0.29
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H18N4OS2
MW 466.59
Aromatic Rings 6
Heavy Atoms 33
NP-Likeness -1.10

Activity Summary

IC50 4 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-interacting serine/threonine-protein kinase 2
CHEMBL5014
 IC50 8.3 7.0233 5.0 3
Receptor-interacting serine/threonine-protein kinase 3
CHEMBL1795199
 IC50 6.26 6.26 551.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-interacting serine/threonine-protein kinase 2 IC50 = 5.0 nM 8.3 Inhibition of N-terminal polyHis-tagged human RIPK2 (8 to 310 residues) expresse... 37598483
Receptor-interacting serine/threonine-protein kinase 2 IC50 = 396.0 nM 6.4 Inhibition of RIPK2-mediated NF-kappaB signalling in MDP-treated human THP-1 cel... 37598483
Receptor-interacting serine/threonine-protein kinase 2 IC50 = 432.0 nM 6.37 Inhibition of RIPK2-mediated NF-kappaB signalling in C14-TriLAN-Gly-treated huma... 37598483
Receptor-interacting serine/threonine-protein kinase 3 IC50 = 551.0 nM 6.26 Inhibition of N-terminal polyHis-tagged human RIPK3 (1 to 307 residues) expresse... 37598483

Literature References

PubMed DOI Target Context # Activities
37598483 10.1016/j.ejmech.2023.115717 Receptor-interacting serine/threonine-protein kinase 2 3
37598483 10.1016/j.ejmech.2023.115717 Receptor-interacting serine/threonine-protein kinase 3 1
37598483 10.1016/j.ejmech.2023.115717 Receptor-interacting serine/threonine-protein kinase 1 1
37598483 10.1016/j.ejmech.2023.115717 Receptor-interacting serine/threonine-protein kinase 4 1

Data from ChEMBL 36 via Core Engine