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Compound Detail

CHEMBL4781373

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CCCS(=O)(=O)Nc1cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4781373
Phase Preclinical
Structure Type MOL
InChI Key GUGWAPHGUQVWRA-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

511.6
MW (Da)
3.58
ALogP
8
HBA
3
HBD
118.8
PSA (Ų)
0.40
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H33N5O4S
MW 511.65
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.92

Activity Summary

IC50 6 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nucleotide-binding oligomerization domain-containing protein 2
CHEMBL1293266
 IC50 9.0 9.0 1.0 1
Receptor-interacting serine/threonine-protein kinase 2
CHEMBL5014
 IC50 7.7 7.7 19.9 4
Activin receptor type-1
CHEMBL5903
 IC50 7.24 7.24 57.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nucleotide-binding oligomerization domain-containing protein 2 IC50 = 1.0 nM 9.0 Inhibition of human NOD2 expressed in HEK293 cells coexpressing NFkappaB-SEAP re... 32505849
Receptor-interacting serine/threonine-protein kinase 2 IC50 = 20.0 nM 7.7 Inhibition of recombinant human RIPK2 incubated for 2 hr by ADP-Glo assay 32505849
Receptor-interacting serine/threonine-protein kinase 2 IC50 = 19.9 nM 7.7 Inhibition of full length FLAG His-tagged RIPK2 (unknown origin) expressed in Ba... 37531744
Receptor-interacting serine/threonine-protein kinase 2 IC50 = 19.9 nM 7.7 Inhibition of N-terminal 6His-tagged human recombinant RIPK2 expressed in Escher... 37531744
Receptor-interacting serine/threonine-protein kinase 2 IC50 = 19.9 nM 7.7 Inhibition of N-terminal 6xHis-tagged human recombinant RIPK2 incubated for 1 hr... 37531744
Activin receptor type-1 IC50 = 57.0 nM 7.24 Inhibition of human ALK2 using casein as substrate in presence of 10 uM [gamma33... 32505849

Literature References

PubMed DOI Target Context # Activities
37531744 10.1016/j.ejmech.2023.115683 Receptor-interacting serine/threonine-protein kinase 2 3
32505849 10.1016/j.ejmech.2020.112417 Receptor-interacting serine/threonine-protein kinase 2 1
32505849 10.1016/j.ejmech.2020.112417 Activin receptor type-1 1
32505849 10.1016/j.ejmech.2020.112417 Nucleotide-binding oligomerization domain-containing protein 2 1

Data from ChEMBL 36 via Core Engine