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Compound Detail

CHEMBL4294318

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COc1cc(C)c(C(N)=O)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4294318
Phase Preclinical
Structure Type MOL
InChI Key YCLQOUREVYZOFQ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

394.4
MW (Da)
2.59
ALogP
7
HBA
2
HBD
125.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N6O3
MW 394.44
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.58

Activity Summary

IC50 2 meas. best 9.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase 5
CHEMBL5285
 IC50 9.38 8.465 0.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase kinase kinase 5 IC50 = 0.42 nM 9.38 Inhibition of recombinant full length human GST-tagged ASK1 expressed in baculov... 29348070
Mitogen-activated protein kinase kinase kinase 5 IC50 = 28.0 nM 7.55 Inhibition of recombinant full length human ASK1 expressed in HEK293/AP1-Luc cel... 29348070

Literature References

PubMed DOI Target Context # Activities
29348070 10.1016/j.ejmech.2017.12.041 Mitogen-activated protein kinase kinase kinase 5 3
29348070 10.1016/j.ejmech.2017.12.041 Serine/threonine-protein kinase Chk2 1
29348070 10.1016/j.ejmech.2017.12.041 3-phosphoinositide-dependent protein kinase 1 1
29348070 10.1016/j.ejmech.2017.12.041 Tyrosine-protein kinase JAK3 1
29348070 10.1016/j.ejmech.2017.12.041 Interleukin-1 receptor-associated kinase 4 1
29348070 10.1016/j.ejmech.2017.12.041 Insulin receptor 1
29348070 10.1016/j.ejmech.2017.12.041 Glycogen synthase kinase-3 beta 1
29348070 10.1016/j.ejmech.2017.12.041 Fibroblast growth factor receptor 1 1
29348070 10.1016/j.ejmech.2017.12.041 Ephrin type-A receptor 2 1
29348070 10.1016/j.ejmech.2017.12.041 Epidermal growth factor receptor 1
29348070 10.1016/j.ejmech.2017.12.041 Casein kinase II subunit alpha' 1
29348070 10.1016/j.ejmech.2017.12.041 Casein kinase I isoform alpha 1
29348070 10.1016/j.ejmech.2017.12.041 Serine/threonine-protein kinase Chk1 1
29348070 10.1016/j.ejmech.2017.12.041 CDK2/Cyclin A2 1
29348070 10.1016/j.ejmech.2017.12.041 Calcium/calmodulin-dependent protein kinase type II subunit alpha 1
29348070 10.1016/j.ejmech.2017.12.041 Tyrosine-protein kinase BTK 1
29348070 10.1016/j.ejmech.2017.12.041 Aurora kinase A 1
29348070 10.1016/j.ejmech.2017.12.041 RAC-alpha serine/threonine-protein kinase 1
29348070 10.1016/j.ejmech.2017.12.041 Tyrosine-protein kinase ABL1 1
29348070 10.1016/j.ejmech.2017.12.041 ADMET 1

Data from ChEMBL 36 via Core Engine