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Compound Detail

CHEMBL4439913

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CNC(=O)c1ccc2c(c1)ncn2-c1ccc(CC(=O)OC(C)(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4439913
Phase Preclinical
Structure Type MOL
InChI Key UGTLDBJIOSYXRR-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
3.27
ALogP
5
HBA
1
HBD
73.2
PSA (Ų)
0.72
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 C21H23N3O3
MW 365.43
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.32

Activity Summary

IC50 7 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-interacting serine/threonine-protein kinase 3
CHEMBL1795199
 IC50 9.52 9.332 0.3 5
Receptor-interacting serine/threonine-protein kinase 1
CHEMBL5464
 IC50 9.52 9.285 0.3 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 = 0.3 nM 9.52 Inhibition of human RIPK1 by ADP-Glo assay 31622096
Receptor-interacting serine/threonine-protein kinase 3 IC50 = 0.3 nM 9.52 Inhibition of human recombinant RIP3 (2 to 328 residues) expressed in baculoviru... 26914744
Receptor-interacting serine/threonine-protein kinase 3 IC50 = 0.3 nM 9.52 Inhibition of recombinant human RIPK3 (2-328) residues expressed in baculovirus ... 36781172
Receptor-interacting serine/threonine-protein kinase 3 IC50 = 0.3 nM 9.52 Inhibition of recombinant human RIP3 kinase activity by ADP-glo assay 25459880
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 0.9 nM 9.05 Inhibition of GSK657 binding to human RIPK1 (1 to 328) by fluorescence Polarizat... 31622096
Receptor-interacting serine/threonine-protein kinase 3 IC50 = 0.9 nM 9.05 Inhibition of recombinant human RIPK3 (2-328) residues expressed in baculovirus ... 36781172
Receptor-interacting serine/threonine-protein kinase 3 IC50 = 0.9 nM 9.05 Inhibition of recombinant human RIP3 kinase domain (1 to 328 residues) expressed... 25459880

Literature References

PubMed DOI Target Context # Activities
25459880 10.1016/j.molcel.2014.10.021 Unchecked 4
25459880 10.1016/j.molcel.2014.10.021 Cyclin-dependent kinase 5/CDK5 activator 1 2
25459880 10.1016/j.molcel.2014.10.021 Tyrosine-protein kinase Lyn 2
25459880 10.1016/j.molcel.2014.10.021 cGMP-dependent protein kinase 1 2
25459880 10.1016/j.molcel.2014.10.021 MEF 2
25459880 10.1016/j.molcel.2014.10.021 Protein kinase C beta type 2
31622096 10.1021/acs.jmedchem.9b01317 Receptor-interacting serine/threonine-protein kinase 1 2
25459880 10.1016/j.molcel.2014.10.021 Receptor-interacting serine/threonine-protein kinase 3 2
36781172 10.1021/acs.jmedchem.2c01621 Receptor-interacting serine/threonine-protein kinase 3 2
- 10.6019/CHEMBL5308504 Transcription intermediary factor 1-alpha 1
25459880 10.1016/j.molcel.2014.10.021 BMDM 1
25459880 10.1016/j.molcel.2014.10.021 NIH3T3 1
25459880 10.1016/j.molcel.2014.10.021 HT-29 1
- 10.6019/CHEMBL5308504 Bromodomain-containing protein 4 1
- 10.6019/CHEMBL5308504 Fibroblast growth factor receptor 3 1
- 10.6019/CHEMBL5308504 Tyrosine-protein kinase ABL1 1
- 10.6019/CHEMBL5308504 Mitogen-activated protein kinase 1 1
- 10.6019/CHEMBL5308504 Glycogen synthase kinase-3 beta 1
- 10.6019/CHEMBL5308504 Cyclin-dependent kinase 2 1
- 10.6019/CHEMBL5308504 Casein kinase I isoform delta 1

Data from ChEMBL 36 via Core Engine