Compound Detail

CHEMBL4461539

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CC(C)NC(=O)c1c(-c2ccccc2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4461539
Phase	Preclinical
Structure Type	MOL
InChI Key	ZXBJSPIRVMEWST-HNNXBMFYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

469.5

MW (Da)

4.60

ALogP

HBA

HBD

129.6

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 8.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
B cell CHEMBL5314312	IC50	8.89	8.89	1.3	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	8.49	8.49	3.2	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	6.07	6.07	853.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	5.09	5.09	8050.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	4.9	4.9	12700.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	4.89	4.89	13000.0	1

Parameter	Value	Units	Species
CL	14.0	mL.min-1.g-1	Rattus norvegicus
CL	51.0	mL.min-1.g-1	Homo sapiens
CL	-	-	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
B cell	IC50	=	1.3	nM	8.89	Inhibition of cell proliferation of human B cells pre-incubated for 30 mins befo...	27411843
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	3.2	nM	8.49	Inhibition of polyHis tagged full length recombinant PI3Kdelta (unknown origin) ...	27411843
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	853.0	nM	6.07	Inhibition of N-terminal polyHis tagged full length recombinant PI3Kgamma (114 t...	27411843
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	8050.0	nM	5.09	Inhibition of polyHis tagged full length recombinant PI3Kbeta (unknown origin) e...	27411843
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	12700.0	nM	4.9	Inhibition of polyHis tagged full length recombinant PI3Kalpha (unknown origin) ...	27411843
Cytochrome P450 3A4	IC50	=	13000.0	nM	4.89	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