Compound Detail

CHEMBL2071336

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Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccc(S(C)(=O)=O)c(F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2071336
Phase	Preclinical
Structure Type	MOL
InChI Key	QYQCPRXWGNJKFL-LBPRGKRZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

426.5

MW (Da)

2.14

ALogP

HBA

HBD

122.5

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.3

IC50 2 meas. best 6.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	Ki	7.3	7.3	50.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	6.55	6.55	280.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	Ki	5.54	5.54	2900.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	Ki	5.51	5.51	3060.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	5.33	5.33	4700.0	1

Parameter	Value	Units	Species
CL	19.0	mL.min-1.g-1	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	Ki	=	50.0	nM	7.3	Inhibition of recombinant GST-tagged PI3K p110alpha using [32P]ATP after 60 mins...	22863202
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	280.0	nM	6.55	Inhibition of PI3Kalpha (unknown origin)	26206504
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	Ki	=	2900.0	nM	5.54	Inhibition of recombinant GST-tagged PI3K p110delta using [32P]ATP after 60 mins...	22863202
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	Ki	=	3060.0	nM	5.51	Inhibition of recombinant GST-tagged PI3K p110gamma using [32P]ATP after 60 mins...	22863202
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	4700.0	nM	5.33	Inhibition of PI3Kdelta (unknown origin)	26206504

PubMed	DOI	Target Context	# Activities
26206504	10.1016/j.bmcl.2015.06.078	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	2
26206504	10.1016/j.bmcl.2015.06.078	Unchecked	2
26206504	10.1016/j.bmcl.2015.06.078	Caco-2	2
26206504	10.1016/j.bmcl.2015.06.078	Albumin	2
22863202	10.1016/j.bmcl.2012.07.042	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
22863202	10.1016/j.bmcl.2012.07.042	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
22863202	10.1016/j.bmcl.2012.07.042	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
22863202	10.1016/j.bmcl.2012.07.042	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
26206504	10.1016/j.bmcl.2015.06.078	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
26206504	10.1016/j.bmcl.2015.06.078	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
26206504	10.1016/j.bmcl.2015.06.078	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
26206504	10.1016/j.bmcl.2015.06.078	No relevant target	1
26206504	10.1016/j.bmcl.2015.06.078	Liver microsome	1

Data from ChEMBL 36 via Core Engine