Compound Detail

CHEMBL4754382

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C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1cncc(F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4754382
Phase	Preclinical
Structure Type	MOL
InChI Key	QLWGSXWLXIBFPF-JTQLQIEISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

392.4

MW (Da)

3.12

ALogP

HBA

HBD

118.3

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 8.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL2216745	IC50	8.38	8.38	4.2	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	8.19	7.8733	6.5	3
PI3-kinase p110-delta/p85-alpha CHEMBL2111432	IC50	7.72	7.72	19.0	1
PI3K p110 beta/p85 alpha CHEMBL3038510	IC50	5.63	5.63	2330.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.23	5.23	5900.0	1
PI3-kinase p110-alpha/p85-alpha CHEMBL2111367	IC50	4.57	4.57	27200.0	1

Parameter	Value	Units	Species
CL	16.5	mL.min-1.kg-1	Rattus norvegicus
CL	51.67	mL.min-1.kg-1	Rattus norvegicus
F	41.0	%	Rattus norvegicus
Fu	0.3	-	Homo sapiens
Fu	0.32	-	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	IC50	=	4.2	nM	8.38	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	=	6.5	nM	8.19	Inhibition of PI3Kdelta in antiIgM/CD40L-induced human B cells assessed as reduc...	26652588
PI3-kinase p110-delta/p85-alpha	IC50	=	19.0	nM	7.72	Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110delta/p...	26652588
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	19.1	nM	7.72	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	=	19.5	nM	7.71	Inhibition of PI3kdelta in anti-IgD-induced human whole blood cells assessed as ...	26652588
PI3K p110 beta/p85 alpha	IC50	=	2330.0	nM	5.63	Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110beta/p8...	26652588
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	5900.0	nM	5.23	Inhibition of recombinant full length N-terminal polyHis-tagged PI3Kgamma (114 t...	26652588
PI3-kinase p110-alpha/p85-alpha	IC50	=	27200.0	nM	4.57	Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110alpha/p...	26652588

PubMed	DOI	Target Context	# Activities
26652588	10.1021/acs.jmedchem.5b01651	Rattus norvegicus	14
26652588	10.1021/acs.jmedchem.5b01651	ADMET	8
26652588	10.1021/acs.jmedchem.5b01651	Unchecked	7
26652588	10.1021/acs.jmedchem.5b01651	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	5
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