Compound Detail

CHEMBL4570159

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4570159
Phase	Preclinical
Structure Type	MOL
InChI Key	QAQNQMULXMCHFA-AWEZNQCLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

455.5

MW (Da)

4.16

ALogP

HBA

HBD

120.8

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 9.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	9.1	9.1	0.8	1
B cell CHEMBL5314312	IC50	8.66	8.66	2.2	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	6.84	6.84	146.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	6.26	6.26	545.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	6.15	6.15	703.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	4.72	4.72	19000.0	1

Parameter	Value	Units	Species
CL	426.0	mL.min-1.g-1	Rattus norvegicus
CL	198.0	mL.min-1.g-1	Homo sapiens
CL	-	-	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	=	0.8	nM	9.1	Inhibition of polyHis tagged full length recombinant PI3Kdelta (unknown origin) ...	27411843
B cell	IC50	=	2.2	nM	8.66	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	=	146.0	nM	6.84	Inhibition of N-terminal polyHis tagged full length recombinant PI3Kgamma (114 t...	27411843
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	545.0	nM	6.26	Inhibition of polyHis tagged full length recombinant PI3Kbeta (unknown origin) e...	27411843
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	703.0	nM	6.15	Inhibition of polyHis tagged full length recombinant PI3Kalpha (unknown origin) ...	27411843
Cytochrome P450 3A4	IC50	=	19000.0	nM	4.72	Inhibition of CYP3A4 (unknown origin) at 3 uM using midazolam substrate by LC-MS...	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