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Compound Detail

CHEMBL5555827

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COc1ccc(-n2c(=O)cc(N)c3cnc(Nc4cc5c(cc4OC)CCN(C)C5)nc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5555827
Phase Preclinical
Structure Type MOL
InChI Key REIIYOKRRNWQLA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

458.5
MW (Da)
3.11
ALogP
9
HBA
2
HBD
107.5
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26N6O3
MW 458.52
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.76

Activity Summary

IC50 1 meas. best 8.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase kinase 1
CHEMBL5749
 IC50 8.44 8.44 3.6 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 = 3.62 nM 8.44 Inhibition of HPK1 (unknown origin) using His-tagged SLP-76 as substrate preincu... 38479166

Literature References

PubMed DOI Target Context # Activities
38479166 10.1016/j.ejmech.2024.116310 Mitogen-activated protein kinase kinase kinase kinase 1 1

Data from ChEMBL 36 via Core Engine