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Compound Detail

CHEMBL4441118

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Cc1cc(-c2cnc(N)c3c(-c4ccc5scnc5c4)csc23)n(C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4441118
Phase Preclinical
Structure Type MOL
InChI Key BPKSNNJTKPIZKR-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

377.5
MW (Da)
4.86
ALogP
7
HBA
1
HBD
69.6
PSA (Ų)
0.48
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15N5S2
MW 377.50
Aromatic Rings 5
Heavy Atoms 26
NP-Likeness -1.50

Activity Summary

IC50 6 meas. best 8.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-interacting serine/threonine-protein kinase 3
CHEMBL1795199
 IC50 8.19 8.13 6.5 4
Receptor-interacting serine/threonine-protein kinase 1
CHEMBL5464
 IC50 8.19 8.13 6.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 6.5 nM 8.19 Inhibition of human RIPK1 by ADP-Glo assay 31622096
Receptor-interacting serine/threonine-protein kinase 3 IC50 = 6.5 nM 8.19 Inhibition of recombinant human RIPK3 (2-328) residues expressed in baculovirus ... 36781172
Receptor-interacting serine/threonine-protein kinase 3 IC50 = 6.5 nM 8.19 Inhibition of recombinant human RIP3 kinase activity by ADP-glo assay 25459880
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 8.6 nM 8.07 Inhibition of GSK657 binding to human RIPK1 (1 to 328) by fluorescence Polarizat... 31622096
Receptor-interacting serine/threonine-protein kinase 3 IC50 = 8.6 nM 8.07 Inhibition of recombinant human RIPK3 (2-328) residues expressed in baculovirus ... 36781172
Receptor-interacting serine/threonine-protein kinase 3 IC50 = 8.6 nM 8.07 Inhibition of recombinant human RIP3 kinase domain (1 to 328 residues) expressed... 25459880

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5303300 HEK-293T 304
- 10.6019/CHEMBL5303300 Fibroblast 304
- 10.6019/CHEMBL5303300 U2OS 304
- 10.6019/CHEMBL5303304 HEK-293T 12
- 10.6019/CHEMBL5303304 Fibroblast 8
- 10.6019/CHEMBL5303304 U2OS 6
25459880 10.1016/j.molcel.2014.10.021 Unchecked 4
25459880 10.1016/j.molcel.2014.10.021 MEF 4
25459880 10.1016/j.molcel.2014.10.021 L929 2
25459880 10.1016/j.molcel.2014.10.021 Protein kinase C beta type 2
25459880 10.1016/j.molcel.2014.10.021 3T3SA 2
25459880 10.1016/j.molcel.2014.10.021 cGMP-dependent protein kinase 1 2
25459880 10.1016/j.molcel.2014.10.021 Tyrosine-protein kinase Lyn 2
25459880 10.1016/j.molcel.2014.10.021 SVEC4-10 2
36781172 10.1021/acs.jmedchem.2c01621 Receptor-interacting serine/threonine-protein kinase 3 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 Receptor-interacting serine/threonine-protein kinase 3 2
31622096 10.1021/acs.jmedchem.9b01317 Receptor-interacting serine/threonine-protein kinase 1 2
- 10.6019/CHEMBL5308504 Mitogen-activated protein kinase 1 1
- 10.6019/CHEMBL5308504 Aurora kinase A 1

Data from ChEMBL 36 via Core Engine