Compound Detail

CHEMBL2064571

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CC(C)(C)NS(=O)(=O)c1cncc(-c2cc(F)c3nc(N)nn3c2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2064571
Phase	Preclinical
Structure Type	MOL
InChI Key	RXRZPHQBTHQXSV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

364.4

MW (Da)

1.59

ALogP

HBA

HBD

115.3

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 7.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	7.6	7.59	25.1	3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	6.0	5.95	1000.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	5.1	5.1	7943.3	2

Parameter	Value	Units	Species
CL	14.0	mL.min-1.kg-1	Rattus norvegicus
F	37.0	%	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	25.12	nM	7.6	Inhibition of PI3Kgamma by high throughput chemoproteomics binding assay	22819766
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	25.12	nM	7.6	Inhibition of PI3Kgamma by kinobeads assay	22726925
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	27.0	nM	7.57	Inhibition of P13Kgamma (unknown origin)	36462440
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	1000.0	nM	6.0	Inhibition of PI3Kbeta assessed as change in pIC50 by kinobeads assay	22726925
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	1258.93	nM	5.9	Inhibition of PI3Kbeta by high throughput chemoproteomics binding assay	22819766
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	7943.28	nM	5.1	Inhibition of PI3Kdelta by high throughput chemoproteomics binding assay	22819766
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	7943.28	nM	5.1	Inhibition of PI3Kdelta assessed as change in pIC50 by kinobeads assay	22726925

PubMed	DOI	Target Context	# Activities
22819766	10.1016/j.bmcl.2012.06.049	Salmonella typhimurium	6
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
22819766	10.1016/j.bmcl.2012.06.049	Unchecked	2
22819766	10.1016/j.bmcl.2012.06.049	Rattus norvegicus	2
22819766	10.1016/j.bmcl.2012.06.049	Cytochrome P450 2D6	1
22726925	10.1016/j.bmcl.2012.05.090	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
22726925	10.1016/j.bmcl.2012.05.090	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
38157838	10.1016/j.bmc.2023.117561	Unchecked	1
22819766	10.1016/j.bmcl.2012.06.049	No relevant target	1
22819766	10.1016/j.bmcl.2012.06.049	Mus musculus	1
22819766	10.1016/j.bmcl.2012.06.049	Cytochrome P450 3A4	1
22819766	10.1016/j.bmcl.2012.06.049	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
22819766	10.1016/j.bmcl.2012.06.049	Cytochrome P450 2C9	1
22819766	10.1016/j.bmcl.2012.06.049	Cytochrome P450 2C19	1
22819766	10.1016/j.bmcl.2012.06.049	Cytochrome P450 1A	1
22819766	10.1016/j.bmcl.2012.06.049	Voltage-gated inwardly rectifying potassium channel KCNH2	1
22819766	10.1016/j.bmcl.2012.06.049	Caco-2	1
22819766	10.1016/j.bmcl.2012.06.049	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
22819766	10.1016/j.bmcl.2012.06.049	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1

Data from ChEMBL 36 via Core Engine