Compound Detail

CHEMBL4443843

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CNC(=O)c1c(-c2ccccn2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2cccc(F)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4443843
Phase	Preclinical
Structure Type	MOL
InChI Key	CCLUQQJLBVGECO-LBPRGKRZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

442.5

MW (Da)

3.21

ALogP

HBA

HBD

142.5

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 9.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
B cell CHEMBL5314312	IC50	9.7	9.7	0.2	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL2216745	IC50	9.1	9.1	0.8	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	8.34	8.035	4.6	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	5.66	5.66	2200.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.49	5.49	3220.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	4.85	4.85	14180.0	1

Parameter	Value	Units	Species
CL	14.0	mL.min-1.g-1	Rattus norvegicus
CL	14.0	mL.min-1.g-1	Homo sapiens
CL	11.67	mL.min-1.kg-1	Rattus norvegicus
CL	66.67	mL.min-1.kg-1	Rattus norvegicus
F	29.0	%	Rattus norvegicus
Fu	0.42	-	Homo sapiens
Fu	0.18	-	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
B cell	IC50	=	0.2	nM	9.7	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	=	0.8	nM	9.1	Inhibition of PI3Kdelta in BALB/c mouse B cells assessed as reduction in Anti-Ig...	27411843
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	4.6	nM	8.34	Inhibition of polyHis tagged full length recombinant PI3Kdelta (unknown origin) ...	27411843
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	18.5	nM	7.73	Inhibition of PI3Kdelta in human whole blood assessed as inhibition of Anti-IgD ...	27411843
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	2200.0	nM	5.66	Inhibition of polyHis tagged full length recombinant PI3Kbeta (unknown origin) e...	27411843
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	3220.0	nM	5.49	Inhibition of N-terminal polyHis tagged full length recombinant PI3Kgamma (114 t...	27411843
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	14180.0	nM	4.85	Inhibition of polyHis tagged full length recombinant PI3Kalpha (unknown origin) ...	27411843

PubMed	DOI	Target Context	# Activities
27411843	10.1021/acs.jmedchem.6b00827	ADMET	9
27411843	10.1021/acs.jmedchem.6b00827	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	4
27411843	10.1021/acs.jmedchem.6b00827	Mus musculus	4
27411843	10.1021/acs.jmedchem.6b00827	Unchecked	3
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 alpha isoform	1
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 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
27411843	10.1021/acs.jmedchem.6b00827	No relevant target	1

Data from ChEMBL 36 via Core Engine