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Compound Detail

CHEMBL5596611

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COc1cc(-c2ccn3nc(NC(=O)NCCOCC4CC4)cc3n2)cnc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5596611
Phase Preclinical
Structure Type MOL
InChI Key RCQPOVDRJDMKAO-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

412.4
MW (Da)
2.36
ALogP
8
HBA
2
HBD
111.9
PSA (Ų)
0.52
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N6O4
MW 412.45
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.76

Activity Summary

IC50 3 meas. best 8.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 8.07 8.07 8.5 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.18 7.18 66.2 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.45 6.45 354.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 8.5 nM 8.07 Inhibition of PI3Kgamma (unknown origin) using PI3:PS as substrate incubated for... 39163191
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 66.2 nM 7.18 Inhibition of PI3Kdelta (unknown origin) using PI3:PS as substrate incubated for... 39163191
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 354.7 nM 6.45 Inhibition of PI3K alpha (unknown origin) using PI3:PS as substrate incubated fo... 39163191

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
39163191 10.1021/acs.jmedchem.4c00817 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1

Data from ChEMBL 36 via Core Engine