Compound Detail

CHEMBL5597218

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COc1ncc(-c2ccn3nc(NC(=O)NCCOc4cccnc4)cc3c2)cc1OC(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5597218
Phase	Preclinical
Structure Type	MOL
InChI Key	RMENQCHAGAXAKH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

470.4

MW (Da)

3.60

ALogP

HBA

HBD

111.9

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

EC50 3 meas. best 7.89

IC50 2 meas. best 8.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	8.4	8.4	4.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	8.04	8.04	9.1	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	EC50	7.89	7.89	13.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL2189158	EC50	7.55	7.55	28.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	EC50	6.5	6.5	319.0	1

Parameter	Value	Units	Species
AUC	1950.0	ng.hr.mL-1	Rattus norvegicus
AUC	7882.0	ng.hr.mL-1	Rattus norvegicus
AUC	174.0	ng.hr.mL-1	Mus musculus
AUC	54864.0	ng.hr.mL-1	Mus musculus
CL	28.8	mL.min-1.g-1	Homo sapiens
CL	67.6	mL.min-1.g-1	Macaca mulatta
CL	45.6	mL.min-1.g-1	Canis lupus familiaris
CL	118.0	mL.min-1.g-1	Rattus norvegicus
CL	35.2	mL.min-1.g-1	Mus musculus
Cmax	3.693	ug.mL-1	Rattus norvegicus
Cmax	2.883	ug.mL-1	Rattus norvegicus
Cmax	2.213	ug.mL-1	Mus musculus
Cmax	9.623	ug.mL-1	Mus musculus
F	43.6	%	Rattus norvegicus
F	130.0	%	Mus musculus
T1/2	0.46	hr	Rattus norvegicus
T1/2	1.74	hr	Rattus norvegicus
T1/2	0.8017	hr	Homo sapiens
T1/2	0.3417	hr	Macaca mulatta
T1/2	0.5067	hr	Canis lupus familiaris
T1/2	0.1967	hr	Rattus norvegicus
T1/2	0.6567	hr	Mus musculus
T1/2	0.2	hr	Mus musculus
T1/2	1.05	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	4.0	nM	8.4	Inhibition of PI3Kgamma (unknown origin) using PI3:PS as substrate incubated for...	39163191
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	9.1	nM	8.04	Inhibition of PI3Kdelta (unknown origin) using PI3:PS as substrate incubated for...	39163191
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	EC50	=	13.0	nM	7.89	Inhibition of PI3Kdelta in human Raji cells assessed as reduction in AKT phospho...	39163191
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	EC50	=	28.0	nM	7.55	Inhibition of PI3Kgamma in mouse RAW264.7 cells assessed as reduction in AKT pho...	39163191
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	EC50	=	319.0	nM	6.5	Inhibition of PI3Kbeta in human 786-0 cells assessed as reduction in AKT phospho...	39163191

PubMed	DOI	Target Context	# Activities
39163191	10.1021/acs.jmedchem.4c00817	ADMET	26
39163191	10.1021/acs.jmedchem.4c00817	BMDM	4
39163191	10.1021/acs.jmedchem.4c00817	MC-38	4
39163191	10.1021/acs.jmedchem.4c00817	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	3
39163191	10.1021/acs.jmedchem.4c00817	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	3
39163191	10.1021/acs.jmedchem.4c00817	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	3
39163191	10.1021/acs.jmedchem.4c00817	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	3
39163191	10.1021/acs.jmedchem.4c00817	Unchecked	2

Data from ChEMBL 36 via Core Engine