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Compound Detail

CHEMBL4779280

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CC(C)S(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4779280
Phase Preclinical
Structure Type MOL
InChI Key ZCDBTQNFAPKACC-UHFFFAOYSA-N
5
Targets
14
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

383.5
MW (Da)
4.77
ALogP
6
HBA
1
HBD
72.0
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17N3O2S2
MW 383.50
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.85

Activity Summary

IC50 12 meas. best 8.89
EC50 2 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-interacting serine/threonine-protein kinase 3
CHEMBL1795199
 IC50 8.89 8.5 1.3 8
Receptor-interacting serine/threonine-protein kinase 2
CHEMBL5014
 IC50 8.7 8.3833 2.0 3
Receptor-interacting serine/threonine-protein kinase 1
CHEMBL5464
 IC50 6.03 6.03 929.0 1
HT-29
CHEMBL384
 EC50 5.82 5.82 1510.0 1
MEF
CHEMBL614342
 EC50 5.6 5.6 2510.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-interacting serine/threonine-protein kinase 3 IC50 = 1.3 nM 8.89 Affinity Biochemical interaction (ADP-Glo assay) EUB0000632a RIPK3 -
Receptor-interacting serine/threonine-protein kinase 3 IC50 = 1.3 nM 8.89 Inhibition of recombinant human RIPK3 (2-328) residues expressed in baculovirus ... 36781172
Receptor-interacting serine/threonine-protein kinase 3 IC50 = 1.3 nM 8.89 Inhibition of recombinant human RIP3 kinase activity by ADP-glo assay 25459880
Receptor-interacting serine/threonine-protein kinase 3 IC50 = 1.8 nM 8.74 Selectivity interaction (Fluorescence polarization assay) EUB0000632a RIPK3 -
Receptor-interacting serine/threonine-protein kinase 3 IC50 = 1.8 nM 8.74 Inhibition of recombinant human RIPK3 (2-328) residues expressed in baculovirus ... 36781172
Receptor-interacting serine/threonine-protein kinase 3 IC50 = 1.8 nM 8.74 Inhibition of recombinant human RIP3 kinase domain (1 to 328 residues) expressed... 25459880
Receptor-interacting serine/threonine-protein kinase 2 IC50 = 2.0 nM 8.7 Inhibition of N-terminal polyHis-tagged human RIPK2 (8 to 310 residues) expresse... 37598483
Receptor-interacting serine/threonine-protein kinase 2 IC50 = 4.0 nM 8.4 Inhibition of RIPK2-mediated NF-kappaB signalling in MDP-treated human THP-1 cel... 37598483
Receptor-interacting serine/threonine-protein kinase 2 IC50 = 9.0 nM 8.05 Inhibition of RIPK2-mediated NF-kappaB signalling in C14-TriLAN-Gly-treated huma... 37598483
Receptor-interacting serine/threonine-protein kinase 3 IC50 = 10.0 nM 8.0 Inhibition of human recombinant RIPK3 using MBP as substrate preincubated for 15... 37494773
Receptor-interacting serine/threonine-protein kinase 3 IC50 = 77.0 nM 7.11 Inhibition of N-terminal polyHis-tagged human RIPK3 (1 to 307 residues) expresse... 37598483
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 929.0 nM 6.03 Inhibition of human recombinant RIPK1 using MBP as substrate preincubated for 15... 37494773
HT-29 EC50 = 1510.0 nM 5.82 Anti-necroptotic activity in human HT-29 cells assessed as inhibition of TNFalph... 33730678
MEF EC50 = 2510.0 nM 5.6 Anti-necroptotic activity in mouse MEF cells assessed as inhibition of TNFalpha/... 33730678

Literature References

PubMed DOI Target Context # Activities
25459880 10.1016/j.molcel.2014.10.021 3T3SA 60
25459880 10.1016/j.molcel.2014.10.021 MEF 21
25459880 10.1016/j.molcel.2014.10.021 Receptor-interacting serine/threonine-protein kinase 3 17
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL4689842 Fibroblast 9
25459880 10.1016/j.molcel.2014.10.021 SVEC4-10 9
- 10.6019/CHEMBL4689842 U2OS 9
- 10.6019/CHEMBL4689842 HEK-293T 8
25459880 10.1016/j.molcel.2014.10.021 L929 6
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
25459880 10.1016/j.molcel.2014.10.021 Unchecked 4
25459880 10.1016/j.molcel.2014.10.021 BMDM 3
37598483 10.1016/j.ejmech.2023.115717 Receptor-interacting serine/threonine-protein kinase 2 3
37494773 10.1016/j.ejmech.2023.115635 ASPC1 2
25459880 10.1016/j.molcel.2014.10.021 Protein kinase C beta type 2
25459880 10.1016/j.molcel.2014.10.021 cGMP-dependent protein kinase 1 2
37494773 10.1016/j.ejmech.2023.115635 HT-29 2
25459880 10.1016/j.molcel.2014.10.021 Cyclin-dependent kinase 5/CDK5 activator 1 2
25459880 10.1016/j.molcel.2014.10.021 NIH3T3 2

Data from ChEMBL 36 via Core Engine