Compound Detail

CHEMBL3608927

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Cc1nc(NC(=O)N2CC[C@@H](C)[C@H]2C(N)=O)sc1-c1csc(C2(C(F)(F)F)CC2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3608927
Phase	Preclinical
Structure Type	MOL
InChI Key	CKGAFWUSDSPSPS-KCJUWKMLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

459.5

MW (Da)

3.90

ALogP

HBA

HBD

101.2

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 7.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	7.85	7.85	14.0	1
Unchecked CHEMBL612545	IC50	7.33	6.37	47.0	2
Phosphatidylinositol 4-kinase beta CHEMBL3268	IC50	6.6	6.6	250.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	5.82	5.82	1500.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.6	5.6	2500.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	5.34	5.34	4600.0	1

Parameter	Value	Units	Species
CL	62.0	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	IC50	=	14.0	nM	7.85	Inhibition of PI3Kalpha (unknown origin)	26206504
Unchecked	IC50	=	47.0	nM	7.33	Inhibition of PI3Kalpha in rat Rat1 cells assessed as reduction of Akt phosphory...	26206504
Phosphatidylinositol 4-kinase beta	IC50	=	250.0	nM	6.6	Inhibition of PI4Kbeta (unknown origin)	26206504
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	1500.0	nM	5.82	Inhibition of PI3Kdelta (unknown origin)	26206504
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	2500.0	nM	5.6	Inhibition of PI3Kgamma (unknown origin)	26206504
Unchecked	IC50	=	3900.0	nM	5.41	Inhibition of PI3Kgamma in rat Rat1 cells assessed as reduction of Akt phosphory...	26206504
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	4600.0	nM	5.34	Inhibition of PI3Kbeta (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
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 gamma 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
26206504	10.1016/j.bmcl.2015.06.078	Phosphatidylinositol 4-kinase beta	1
26206504	10.1016/j.bmcl.2015.06.078	Serine/threonine-protein kinase mTOR	1

Data from ChEMBL 36 via Core Engine