Compound Detail

CHEMBL4550603

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COc1ccc(Cn2c(=O)n(C)c3cnc4ccc(-c5cnc(OC)c(NS(C)(=O)=O)c5)cc4c32)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4550603
Phase	Preclinical
Structure Type	MOL
InChI Key	KABBATBNPHTWDK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

519.6

MW (Da)

3.39

ALogP

HBA

HBD

117.3

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.39

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	8.39	7.465	4.1	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	7.38	7.38	42.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	6.62	6.62	241.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	6.24	6.24	580.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	4.1	nM	8.39	Inhibition of human PI3Kdelta using PIP2 as substrate after 1 hr	30975623
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	42.0	nM	7.38	Inhibition of human PI3Kgamma using PIP2 as substrate after 1 hr	30975623
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	241.0	nM	6.62	Inhibition of human PI3Kbeta using PIP2 as substrate after 1 hr	30975623
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	289.0	nM	6.54	Inhibition of human PI3Kalpha using PIP2 as substrate after 1 hr	30975623
Serine/threonine-protein kinase mTOR	IC50	=	580.0	nM	6.24	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	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 beta isoform	1
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

Data from ChEMBL 36 via Core Engine