Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4596287

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCOP(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4596287
Phase Preclinical
Structure Type MOL
InChI Key MJLYDVMFNHZMLV-UHFFFAOYSA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

538.5
MW (Da)
4.04
ALogP
10
HBA
3
HBD
160.8
PSA (Ų)
0.22
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23N4O7PS2
MW 538.54
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.97

Activity Summary

IC50 4 meas. best 8.87
Kd 1 meas. best 9.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-interacting serine/threonine-protein kinase 2
CHEMBL5014
 Kd 9.11 9.11 0.8 1
THP-1
CHEMBL614245
 IC50 8.87 8.87 1.3 1
Receptor-interacting serine/threonine-protein kinase 2
CHEMBL5014
 IC50 8.4 7.62 4.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-interacting serine/threonine-protein kinase 2 Kd = 0.78 nM 9.11 Binding affinity to RIPK2 (unknown origin) assessed as dissociation constant by ... 36058467
THP-1 IC50 = 1.34 nM 8.87 Antiinflammatory activity in MDP-stimulated IL-8 production in human THP-1 cells... 36058467
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 = 92.0 nM 7.04 Inhibition of RIPK2-mediated NF-kappaB signalling in C14-TriLAN-Gly-treated huma... 37598483

Literature References

PubMed DOI Target Context # Activities
37598483 10.1016/j.ejmech.2023.115717 Receptor-interacting serine/threonine-protein kinase 2 3
36058467 10.1016/j.bmcl.2022.128968 Receptor-interacting serine/threonine-protein kinase 2 1
36058467 10.1016/j.bmcl.2022.128968 Mus musculus 1
36058467 10.1016/j.bmcl.2022.128968 THP-1 1
37598483 10.1016/j.ejmech.2023.115717 Receptor-interacting serine/threonine-protein kinase 3 1

Data from ChEMBL 36 via Core Engine