Compound Detail

CHEMBL4454741

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COc1ccc(Cn2c(=O)n(C)c3c4cc(-c5cnc6ccccc6c5)ccc4ncc32)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4454741
Phase	Preclinical
Structure Type	MOL
InChI Key	HVYJBSUHDFURHA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

446.5

MW (Da)

5.16

ALogP

HBA

HBD

61.9

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.02

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	8.02	7.2	9.5	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	7.42	7.42	38.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	6.47	6.47	342.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	6.17	6.17	676.0	1

Parameter	Value	Units	Species
AUC	329080.0	ng.hr.mL-1	Mus musculus
AUC	742560.0	ng.hr.mL-1	Mus musculus
CL	22.9	mL.min-1.kg-1	Mus musculus
Cmax	285794.27	nM	Mus musculus
F	14.77	%	Mus musculus
T1/2	2.31	hr	Mus musculus
Tmax	0.38	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	9.5	nM	8.02	Inhibition of human PI3Kdelta using PIP2 as substrate after 1 hr	30975623
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	38.0	nM	7.42	Inhibition of human PI3Kgamma using PIP2 as substrate after 1 hr	30975623
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	342.0	nM	6.47	Inhibition of human PI3Kbeta using PIP2 as substrate after 1 hr	30975623
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	421.0	nM	6.38	Inhibition of human PI3Kalpha using PIP2 as substrate after 1 hr	30975623
Serine/threonine-protein kinase mTOR	IC50	=	676.0	nM	6.17	Inhibition of mTOR (unknown origin) assessed as reduction in p70S6K phosphorylat...	30975623

PubMed	DOI	Target Context	# Activities
30975623	10.1016/j.bmcl.2019.04.007	ADMET	7
30975623	10.1016/j.bmcl.2019.04.007	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	3
30975623	10.1016/j.bmcl.2019.04.007	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
30975623	10.1016/j.bmcl.2019.04.007	Serine/threonine-protein kinase mTOR	1
30975623	10.1016/j.bmcl.2019.04.007	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1

Data from ChEMBL 36 via Core Engine