Compound Detail

CHEMBL4449576

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C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(C(=O)N2CCNCC2)c1-c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4449576
Phase	Preclinical
Structure Type	MOL
InChI Key	QPRMAEKTXODJGJ-INIZCTEOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

496.6

MW (Da)

3.50

ALogP

HBA

HBD

132.8

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	9.7	9.7	0.2	1
B cell CHEMBL5314312	IC50	8.92	8.92	1.2	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	7.65	7.65	22.5	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	6.02	6.02	949.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	5.96	5.96	1100.0	1

Parameter	Value	Units	Species
CL	50.0	mL.min-1.g-1	Rattus norvegicus
CL	82.0	mL.min-1.g-1	Homo sapiens
CL	15.0	mL.min-1.kg-1	Rattus norvegicus
CL	1000.0	mL.min-1.kg-1	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	=	0.2	nM	9.7	Inhibition of polyHis tagged full length recombinant PI3Kdelta (unknown origin) ...	27411843
B cell	IC50	=	1.2	nM	8.92	Inhibition of cell proliferation of human B cells pre-incubated for 30 mins befo...	27411843
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	22.5	nM	7.65	Inhibition of N-terminal polyHis tagged full length recombinant PI3Kgamma (114 t...	27411843
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	949.0	nM	6.02	Inhibition of polyHis tagged full length recombinant PI3Kalpha (unknown origin) ...	27411843
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	1100.0	nM	5.96	Inhibition of polyHis tagged full length recombinant PI3Kbeta (unknown origin) e...	27411843

PubMed	DOI	Target Context	# Activities
27411843	10.1021/acs.jmedchem.6b00827	ADMET	4
27411843	10.1021/acs.jmedchem.6b00827	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	2
27411843	10.1021/acs.jmedchem.6b00827	Nuclear receptor subfamily 1 group I member 2	2
27411843	10.1021/acs.jmedchem.6b00827	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
27411843	10.1021/acs.jmedchem.6b00827	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
27411843	10.1021/acs.jmedchem.6b00827	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
27411843	10.1021/acs.jmedchem.6b00827	B cell	1
27411843	10.1021/acs.jmedchem.6b00827	Cytochrome P450 3A4	1
27411843	10.1021/acs.jmedchem.6b00827	Cytochrome P450 2D6	1

Data from ChEMBL 36 via Core Engine