Compound Detail

CHEMBL3609524

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CC(C)(C)c1ncc2c(n1)-c1sc(NC(=O)N3CC[C@@H]4C[C@@]43C(N)=O)nc1CC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3609524
Phase	Preclinical
Structure Type	MOL
InChI Key	OZLWXEHBSMJCEG-GIPWTMENSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

412.5

MW (Da)

2.48

ALogP

HBA

HBD

114.1

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 8.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	8.22	8.055	6.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	6.96	6.96	110.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	6.75	6.395	180.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	6.54	6.34	290.0	2

Parameter	Value	Units	Species
CL	31.0	mL.min-1.g-1	Rattus norvegicus
CL	3.0	mL.min-1.kg-1	Rattus norvegicus
F	83.0	%	Rattus norvegicus
Fu	0.004	-	Rattus norvegicus
T1/2	3.7	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	6.0	nM	8.22	Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol as substrate...	26199119
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	13.0	nM	7.89	Inhibition of N-terminal myristoylated human PI3Kalpha expressed in Rat1 cells a...	26199119
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	110.0	nM	6.96	Inhibition of PI3Kdelta (unknown origin) using PI or PIP2:PS as substrate by TR-...	26199119
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	180.0	nM	6.75	Inhibition of PI3Kgamma (unknown origin) using PI or PIP2:PS as substrate by TR-...	26199119
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	290.0	nM	6.54	Inhibition of PI3Kbeta (unknown origin) using phosphatidylinositol as substrate ...	26199119
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	730.0	nM	6.14	Inhibition of N-terminal myristoylated human PI3Kbeta expressed in Rat1 cells as...	26199119
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	910.0	nM	6.04	Inhibition of N-terminal myristoylated human PI3Kgamma expressed in Rat1 cells a...	26199119

PubMed	DOI	Target Context	# Activities
26199119	10.1016/j.bmcl.2015.06.067	Rattus norvegicus	6
26199119	10.1016/j.bmcl.2015.06.067	Plasma	5
26199119	10.1016/j.bmcl.2015.06.067	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	2
26199119	10.1016/j.bmcl.2015.06.067	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	2
26199119	10.1016/j.bmcl.2015.06.067	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	2
26199119	10.1016/j.bmcl.2015.06.067	Caco-2	2
26199119	10.1016/j.bmcl.2015.06.067	Albumin	2
26199119	10.1016/j.bmcl.2015.06.067	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
26199119	10.1016/j.bmcl.2015.06.067	No relevant target	1
26199119	10.1016/j.bmcl.2015.06.067	Unchecked	1
26199119	10.1016/j.bmcl.2015.06.067	Liver microsome	1
26199119	10.1016/j.bmcl.2015.06.067	Liver	1
26199119	10.1016/j.bmcl.2015.06.067	Mus musculus	1

Data from ChEMBL 36 via Core Engine