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Compound Detail

CHEMBL5433529

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COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3[C@@H](C)OC)n1)CN(C)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5433529
Phase Preclinical
Structure Type MOL
InChI Key CGMZTABBCRAQKE-OAHLLOKOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

462.6
MW (Da)
3.77
ALogP
8
HBA
3
HBD
114.6
PSA (Ų)
0.46
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30N6O3
MW 462.55
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.83

Activity Summary

IC50 1 meas. best 10.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase kinase 1
CHEMBL5749
 IC50 10.4 10.4 0.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase kinase kinase kinase 1 IC50 = 0.04 nM 10.4 Inhibition of human HPK1 catalytic domain (1 to 346 residues) using His-tagged S... 37465291

Literature References

PubMed DOI Target Context # Activities
37465291 10.1021/acsmedchemlett.3c00249 Mitogen-activated protein kinase kinase kinase kinase 1 1

Data from ChEMBL 36 via Core Engine