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Compound Detail

CHEMBL5633859

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Cn1nccc1-c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5633859
Phase Preclinical
Structure Type MOL
InChI Key MBYJXKZXQPJSFR-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

392.9
MW (Da)
5.04
ALogP
7
HBA
1
HBD
68.5
PSA (Ų)
0.47
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H13ClN6S
MW 392.88
Aromatic Rings 5
Heavy Atoms 27
NP-Likeness -1.89

Activity Summary

IC50 4 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-interacting serine/threonine-protein kinase 2
CHEMBL5014
 IC50 7.75 6.9167 18.0 3
Receptor-interacting serine/threonine-protein kinase 3
CHEMBL1795199
 IC50 5.8 5.8 1600.0 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 = 18.0 nM 7.75 Inhibition of N-terminal polyHis-tagged human RIPK2 (8 to 310 residues) expresse... 37598483
Receptor-interacting serine/threonine-protein kinase 2 IC50 = 313.0 nM 6.5 Inhibition of RIPK2-mediated NF-kappaB signalling in C14-TriLAN-Gly-treated huma... 37598483
Receptor-interacting serine/threonine-protein kinase 2 IC50 = 318.0 nM 6.5 Inhibition of RIPK2-mediated NF-kappaB signalling in MDP-treated human THP-1 cel... 37598483
Receptor-interacting serine/threonine-protein kinase 3 IC50 = 1600.0 nM 5.8 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