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Compound Detail

CHEMBL5598454

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COc1ncc(-c2ccn3nc(NC(=O)NCCOc4cccnc4)cc3c2)cc1NS(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5598454
Phase Preclinical
Structure Type MOL
InChI Key IHSDGGCWVUVGJM-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

497.5
MW (Da)
2.37
ALogP
9
HBA
3
HBD
148.8
PSA (Ų)
0.30
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N7O5S
MW 497.54
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.90

Activity Summary

IC50 3 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.8 8.8 1.6 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 8.26 8.26 5.5 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.9 6.9 126.0 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 delta isoform IC50 = 1.6 nM 8.8 Inhibition of PI3Kdelta (unknown origin) using PI3:PS as substrate incubated for... 39163191
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 5.5 nM 8.26 Inhibition of PI3Kgamma (unknown origin) using PI3:PS as substrate incubated for... 39163191
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 126.0 nM 6.9 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