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Compound Detail

CHEMBL5632081

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Cn1cc(-c2ccc3ncnc(Nc4ccc5scnc5c4)c3c2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5632081
Phase Preclinical
Structure Type MOL
InChI Key BFSHWGJVQQQXED-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
4.38
ALogP
7
HBA
1
HBD
68.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H14N6S
MW 358.43
Aromatic Rings 5
Heavy Atoms 26
NP-Likeness -1.99

Activity Summary

IC50 4 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-interacting serine/threonine-protein kinase 2
CHEMBL5014
 IC50 8.4 7.7167 4.0 3
Receptor-interacting serine/threonine-protein kinase 3
CHEMBL1795199
 IC50 5.82 5.82 1500.0 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 = 4.0 nM 8.4 Inhibition of N-terminal polyHis-tagged human RIPK2 (8 to 310 residues) expresse... 37598483
Receptor-interacting serine/threonine-protein kinase 2 IC50 = 38.0 nM 7.42 Inhibition of RIPK2-mediated NF-kappaB signalling in MDP-treated human THP-1 cel... 37598483
Receptor-interacting serine/threonine-protein kinase 2 IC50 = 47.0 nM 7.33 Inhibition of RIPK2-mediated NF-kappaB signalling in C14-TriLAN-Gly-treated huma... 37598483
Receptor-interacting serine/threonine-protein kinase 3 IC50 = 1500.0 nM 5.82 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