Compound Detail

CHEMBL2170096

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COc1ncc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2170096
Phase	Preclinical
Structure Type	MOL
InChI Key	HUIOREQGDCWTAK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

503.6

MW (Da)

1.19

ALogP

HBA

HBD

152.3

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 8.22

IC50 1 meas. best 8.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PI3-kinase p110-delta/p85-alpha CHEMBL2111432	Ki	8.22	8.22	6.0	1
Unchecked CHEMBL612545	IC50	8.22	8.22	6.0	1
PI3K p110 beta/p85 alpha CHEMBL3038510	Ki	8.1	8.1	8.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	Ki	8.05	8.05	9.0	1
PI3-kinase p110-alpha/p85-alpha CHEMBL2111367	Ki	7.75	7.75	18.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	Ki	7.68	7.68	21.0	1

Parameter	Value	Units	Species
AUC	478.38	ng.hr.mL-1	Rattus norvegicus
CL	33.33	mL.min-1.kg-1	Rattus norvegicus
F	45.0	%	Rattus norvegicus
MRT	1.7	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	6.0	nM	8.22	Inhibition of PI3K-mediated AKT Ser473 phosphorylation in human U87MG cells afte...	22897589
PI3-kinase p110-delta/p85-alpha	Ki	=	6.0	nM	8.22	Inhibition of human N-terminal polyHis-tagged PI3K p110delta/p85alpha expressed ...	22897589
PI3K p110 beta/p85 alpha	Ki	=	8.0	nM	8.1	Inhibition of human N-terminal polyHis-tagged PI3K p110beta/p85alpha expressed i...	22897589
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	Ki	=	9.0	nM	8.05	Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) meas...	-
PI3-kinase p110-alpha/p85-alpha	Ki	=	18.0	nM	7.75	Inhibition of human N-terminal polyHis-tagged PI3K p110alpha/p85alpha expressed ...	22897589
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	Ki	=	21.0	nM	7.68	Inhibition of human N-terminal polyHis-tagged PI3K p110gamma expressed in baculo...	22897589

PubMed	DOI	Target Context	# Activities
22897589	10.1021/jm300846z	Rattus norvegicus	5
22897589	10.1021/jm300846z	Unchecked	2
22897589	10.1021/jm300846z	Liver microsomes	2
22897589	10.1021/jm300846z	Hepatocyte	2
22897589	10.1021/jm300846z	Phosphatidylinositol 3-kinase catalytic subunit type 3	1
22897589	10.1021/jm300846z	Serine/threonine-protein kinase mTOR	1
22897589	10.1021/jm300846z	PI3-kinase p110-delta/p85-alpha	1
22897589	10.1021/jm300846z	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
22897589	10.1021/jm300846z	PI3K p110 beta/p85 alpha	1
22897589	10.1021/jm300846z	PI3-kinase p110-alpha/p85-alpha	1

Data from ChEMBL 36 via Core Engine