Compound Detail

CHEMBL4861144

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Cc1noc(-c2cc(-c3cc(S(=O)(=O)NCC(C)(C)O)ccc3C)cnc2N)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4861144
Phase	Preclinical
Structure Type	MOL
InChI Key	HAWIAVPLXUYCRU-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 9 meas. best 7.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	7.4	7.1667	40.0	3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	6.26	6.26	550.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	6.05	6.05	900.0	1
Unchecked CHEMBL612545	IC50	6.05	6.05	900.0	1
Blood CHEMBL613416	IC50	6.03	6.03	933.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	5.38	5.38	4200.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	5.37	5.37	4300.0	1

Parameter	Value	Units	Species
AUC	7139.08	ng.hr.mL-1	Rattus norvegicus
CL	15.0	mL.min-1.kg-1	Rattus norvegicus
CL	46.0	mL.min-1.g-1	Rattus norvegicus
Cmax	3290.0	nM	Rattus norvegicus
F	66.0	%	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	=	40.0	nM	7.4	Inhibition of PI3Kgamma (unknown origin) using phosphatidylinositol as substrate...	34384024
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	40.0	nM	7.4	TR-FRET Adapta Assay for PI 3-Kinase Gamma (E), PI 3-Kinase Delta (F): The TR-FR...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	200.0	nM	6.7	Inhibition of PI3Kgamma in human U937 cells assessed as reduction in AKT phospho...	34384024
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	550.0	nM	6.26	TR-FRET Adapta Assay for PI 3-Kinase Gamma (E), PI 3-Kinase Delta (F): The TR-FR...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	900.0	nM	6.05	Inhibition of PI3Kalpha (unknown origin) using L-alpha-phosphatidylinositol as s...	34384024
Unchecked	IC50	=	900.0	nM	6.05	Kinase Glo Luminescent Kinase Assay (Kglo) for PI 3-Kinase Alpha (A), PI 3-Kinas...	-
Blood	IC50	=	933.0	nM	6.03	Inhibition of IL-8 induced neutrophil shape change in human whole blood preincub...	34384024
Serine/threonine-protein kinase mTOR	IC50	=	4200.0	nM	5.38	Lanthascreen Kinase Binding Assay for mTOR (G): Binding Assays are based on the ...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	4300.0	nM	5.37	Kinase Glo Luminescent Kinase Assay (Kglo) for PI 3-Kinase Alpha (A), PI 3-Kinas...	-

PubMed	DOI	Target Context	# Activities
34384024	10.1021/acs.jmedchem.1c00986	ADMET	6
34384024	10.1021/acs.jmedchem.1c00986	No relevant target	4
34384024	10.1021/acs.jmedchem.1c00986	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	2
34384024	10.1021/acs.jmedchem.1c00986	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
34384024	10.1021/acs.jmedchem.1c00986	Blood	1

Data from ChEMBL 36 via Core Engine