Compound Detail

CHEMBL4873556

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Cc1nnc(-c2cc(-c3cc(S(=O)(=O)NCC(C)(C)O)ccc3C)cnc2N)o1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4873556
Phase	Preclinical
Structure Type	MOL
InChI Key	KCGQLKIVCCTNCG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

417.5

MW (Da)

2.05

ALogP

HBA

HBD

144.2

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.18

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	7.18	6.755	66.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	5.77	5.77	1700.0	1

Parameter	Value	Units	Species
CL	22.0	mL.min-1.g-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	66.0	nM	7.18	Inhibition of PI3Kgamma (unknown origin) using phosphatidylinositol as substrate...	34384024
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	470.0	nM	6.33	Inhibition of PI3Kgamma in human U937 cells assessed as reduction in AKT phospho...	34384024
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	1700.0	nM	5.77	Inhibition of PI3Kalpha (unknown origin) using L-alpha-phosphatidylinositol as s...	34384024

PubMed	DOI	Target Context	# Activities
34384024	10.1021/acs.jmedchem.1c00986	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	2
34384024	10.1021/acs.jmedchem.1c00986	ADMET	2
34384024	10.1021/acs.jmedchem.1c00986	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
34384024	10.1021/acs.jmedchem.1c00986	No relevant target	1

Data from ChEMBL 36 via Core Engine