Compound Detail

CHEMBL2216895

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C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2216895
Phase	Preclinical
Structure Type	MOL
InChI Key	UOKYCGVSKJAHTC-LBPRGKRZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

373.4

MW (Da)

3.58

ALogP

HBA

HBD

105.4

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 8.72

Ki 1 meas. best 9.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	Ki	9.7	9.7	0.2	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	8.72	7.96	1.9	3
PI3-kinase p110-delta/p85-alpha CHEMBL2111432	IC50	8.66	8.66	2.2	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL2216745	IC50	8.6	8.6	2.5	1
PI3K p110 beta/p85 alpha CHEMBL3038510	IC50	5.97	5.97	1080.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.85	5.85	1400.0	1
PI3-kinase p110-alpha/p85-alpha CHEMBL2111367	IC50	4.39	4.39	40400.0	1

Parameter	Value	Units	Species
CL	40.17	mL.min-1.kg-1	Rattus norvegicus
CL	446.67	mL.min-1.kg-1	Rattus norvegicus
Fu	0.07	-	Homo sapiens
Fu	0.09	-	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	Ki	=	0.2	nM	9.7	Inhibition of PI3Kdelta	22924688
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	1.9	nM	8.72	Inhibition of PI3Kdelta in antiIgM/CD40L-induced human B cells assessed as reduc...	26652588
PI3-kinase p110-delta/p85-alpha	IC50	=	2.2	nM	8.66	Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110delta/p...	26652588
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	2.5	nM	8.6	Inhibition of PI3Kdelta in Balb/c mouse B cells assessed as inhibition of antiIg...	26652588
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	22.0	nM	7.66	Inhibition of PI3kdelta in anti-IgD-induced human whole blood cells assessed as ...	26652588
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	32.0	nM	7.5	Inhibition of PI3kdelta in anti-IgD-induced human whole blood cells assessed as ...	26652588
PI3K p110 beta/p85 alpha	IC50	=	1080.0	nM	5.97	Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110beta/p8...	26652588
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	1400.0	nM	5.85	Inhibition of recombinant full length N-terminal polyHis-tagged PI3Kgamma (114 t...	26652588
PI3-kinase p110-alpha/p85-alpha	IC50	=	40400.0	nM	4.39	Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110alpha/p...	26652588

PubMed	DOI	Target Context	# Activities
26652588	10.1021/acs.jmedchem.5b01651	ADMET	6
26652588	10.1021/acs.jmedchem.5b01651	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	5
26652588	10.1021/acs.jmedchem.5b01651	Unchecked	3
22924688	10.1021/jm300847w	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
26652588	10.1021/acs.jmedchem.5b01651	PI3-kinase p110-alpha/p85-alpha	1
26652588	10.1021/acs.jmedchem.5b01651	PI3K p110 beta/p85 alpha	1
26652588	10.1021/acs.jmedchem.5b01651	PI3-kinase p110-delta/p85-alpha	1
26652588	10.1021/acs.jmedchem.5b01651	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
26652588	10.1021/acs.jmedchem.5b01651	No relevant target	1
26652588	10.1021/acs.jmedchem.5b01651	Cytochrome P450 3A4	1

Data from ChEMBL 36 via Core Engine