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Compound Detail

CHEMBL5597788

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O=C(NCCOc1cccnc1)Nc1cc2cc(-c3cnc4c(c3)OCCO4)ccn2n1

Basic Information

ChEMBL ID CHEMBL5597788
Phase Preclinical
Structure Type MOL
InChI Key KDNNRCYXZQIVFJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

432.4
MW (Da)
2.76
ALogP
8
HBA
2
HBD
111.9
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20N6O4
MW 432.44
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.57

Activity Summary

IC50 1 meas. best 6.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
IC50 6.03 6.03 929.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
39163191 10.1021/acs.jmedchem.4c00817 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
39163191 10.1021/acs.jmedchem.4c00817 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1

Data from ChEMBL 36 via Core Engine