Compound Detail

CHEMBL5639826

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COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)c5c(F)cccc5F)n4)cc3n2)cnc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5639826
Phase	Preclinical
Structure Type	MOL
InChI Key	AKCQHIAEXALXRG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

517.5

MW (Da)

4.16

ALogP

HBA

HBD

115.6

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 6 meas. best 8.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	8.15	8.15	7.1	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	8.0	8.0	10.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL2189158	IC50	7.82	7.82	15.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	7.38	7.38	42.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	6.7	5.935	200.0	2

Parameter	Value	Units	Species
AUC	477.0	ng.hr.mL-1	Rattus norvegicus
AUC	838.0	ng.hr.mL-1	Rattus norvegicus
CL	35.33	mL.min-1.kg-1	Rattus norvegicus
CL	246.0	mL.min-1.kg-1	Rattus norvegicus
Cmax	1.233	ug.mL-1	Rattus norvegicus
Cmax	0.157	ug.mL-1	Rattus norvegicus
F	17.6	%	Rattus norvegicus
T1/2	1.59	hr	Rattus norvegicus
T1/2	2.71	hr	Rattus norvegicus
Tmax	0.03	hr	Rattus norvegicus
Tmax	3.42	hr	Rattus norvegicus
Vd	4.8	L.kg-1	Rattus norvegicus
Vd	56.02	L.kg-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	=	7.1	nM	8.15	Inhibition of PI3K gamma (unknown origin) incubated for 1 hr in presence of ATP ...	37683362
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	10.0	nM	8.0	Inhibition of PI3K delta in human Raji cells incubated for 2 hrs by Western blot...	37683362
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	15.0	nM	7.82	Inhibition of PI3K gamma in mouse RAW264.7 cells incubated for 2 hrs by Western ...	37683362
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	42.04	nM	7.38	Inhibition of PI3K beta (unknown origin) measured after 1 hr in presence of ATP ...	37683362
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	200.0	nM	6.7	Inhibition of PI3K alpha in human SK-OV-3 cells incubated for 2 hrs by Western b...	37683362
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	6717.0	nM	5.17	Inhibition of PI3K alpha (unknown origin) incubated for 1 hr in presence of ATP ...	37683362

PubMed	DOI	Target Context	# Activities
37683362	10.1016/j.ejmech.2023.115768	ADMET	14
37683362	10.1016/j.ejmech.2023.115768	MC-38	5
37683362	10.1016/j.ejmech.2023.115768	BMDM	4
37683362	10.1016/j.ejmech.2023.115768	THP-1	4
37683362	10.1016/j.ejmech.2023.115768	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	3
37683362	10.1016/j.ejmech.2023.115768	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	3
37683362	10.1016/j.ejmech.2023.115768	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	3
37683362	10.1016/j.ejmech.2023.115768	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	3
37683362	10.1016/j.ejmech.2023.115768	BDNF/NT-3 growth factors receptor	1
37683362	10.1016/j.ejmech.2023.115768	MCF-10A	1
37683362	10.1016/j.ejmech.2023.115768	CHO	1

Data from ChEMBL 36 via Core Engine