Compound Detail

CHEMBL3609514

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CC(C)(C)c1nc2c(s1)CCc1nc(NC(=O)N3CCC[C@H]3C(N)=O)sc1-2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3609514
Phase	Preclinical
Structure Type	MOL
InChI Key	JSMXJRIHRUPKQF-JTQLQIEISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

405.6

MW (Da)

3.14

ALogP

HBA

HBD

101.2

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	7.89	7.805	13.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	6.8	6.325	160.0	2
Phosphatidylinositol 4-kinase beta CHEMBL3268	IC50	6.5	6.5	320.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	6.16	6.16	700.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	5.6	5.52	2500.0	2

Parameter	Value	Units	Species
CL	37.0	mL.min-1.g-1	Rattus norvegicus
CL	10.0	mL.min-1.kg-1	Rattus norvegicus
F	39.0	%	Rattus norvegicus
T1/2	1.5	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	=	13.0	nM	7.89	Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol as substrate...	26199119
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	19.0	nM	7.72	Inhibition of N-terminal myristoylated human PI3Kalpha expressed in Rat1 cells a...	26199119
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	160.0	nM	6.8	Inhibition of PI3Kgamma (unknown origin) using PI or PIP2:PS as substrate by TR-...	26199119
Phosphatidylinositol 4-kinase beta	IC50	=	320.0	nM	6.5	Inhibition of PI4Kbeta (unknown origin)	26199119
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	700.0	nM	6.16	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	=	1400.0	nM	5.85	Inhibition of N-terminal myristoylated human PI3Kgamma expressed in Rat1 cells a...	26199119
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	2500.0	nM	5.6	Inhibition of PI3Kbeta (unknown origin) using phosphatidylinositol as substrate ...	26199119
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	3600.0	nM	5.44	Inhibition of N-terminal myristoylated human PI3Kbeta expressed in Rat1 cells as...	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	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	Phosphatidylinositol 4-kinase beta	1
26199119	10.1016/j.bmcl.2015.06.067	Phosphatidylinositol 3-kinase catalytic subunit type 3	1

Data from ChEMBL 36 via Core Engine