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Compound Detail

CHEMBL5632745

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Cc1ccsc1-c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1-c1cccc(CO)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5632745
Phase Preclinical
Structure Type MOL
InChI Key NENVTQZTFIQRHK-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

480.6
MW (Da)
7.18
ALogP
7
HBA
2
HBD
70.9
PSA (Ų)
0.27
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H20N4OS2
MW 480.62
Aromatic Rings 6
Heavy Atoms 34
NP-Likeness -1.00

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 7.23 4.0 3
Receptor-interacting serine/threonine-protein kinase 3
CHEMBL1795199
 IC50 6.91 6.91 122.0 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 3 IC50 = 122.0 nM 6.91 Inhibition of N-terminal polyHis-tagged human RIPK3 (1 to 307 residues) expresse... 37598483
Receptor-interacting serine/threonine-protein kinase 2 IC50 = 225.0 nM 6.65 Inhibition of RIPK2-mediated NF-kappaB signalling in C14-TriLAN-Gly-treated huma... 37598483
Receptor-interacting serine/threonine-protein kinase 2 IC50 = 229.0 nM 6.64 Inhibition of RIPK2-mediated NF-kappaB signalling in MDP-treated human THP-1 cel... 37598483

Literature References

PubMed DOI Target Context # Activities
37598483 10.1016/j.ejmech.2023.115717 Receptor-interacting serine/threonine-protein kinase 2 4
37598483 10.1016/j.ejmech.2023.115717 ADMET 4
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
37598483 10.1016/j.ejmech.2023.115717 HT-29 1
37598483 10.1016/j.ejmech.2023.115717 Vascular endothelial growth factor receptor 2 1

Data from ChEMBL 36 via Core Engine