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Compound Detail

CHEMBL5597286

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COc1cc(-c2ccn3nc(N)c(-c4cncs4)c3n2)cnc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5597286
Phase Preclinical
Structure Type MOL
InChI Key JRWUQSVWSWEGLW-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
2.51
ALogP
9
HBA
1
HBD
100.5
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H14N6O2S
MW 354.40
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -1.12

Activity Summary

IC50 3 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 8.89 8.89 1.3 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 8.35 8.35 4.5 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.78 7.78 16.6 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 = 1.3 nM 8.89 Inhibition of PI3Kgamma (unknown origin) using PI3:PS as substrate incubated for... 39163191
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 4.5 nM 8.35 Inhibition of PI3K alpha (unknown origin) using PI3:PS as substrate incubated fo... 39163191
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 16.6 nM 7.78 Inhibition of PI3Kdelta (unknown origin) using PI3:PS as substrate incubated for... 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