Compound Detail

CHEMBL4466729

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COc1ncc(-c2cc3c(c(NC(=O)CN4CCC(C(C)(C)O)CC4)c2)COC3)cc1NS(C)(=O)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4466729
Phase	Preclinical
Structure Type	MOL
InChI Key	QNNSHVXLMOSKGX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

518.6

MW (Da)

2.58

ALogP

HBA

HBD

130.1

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PI3-kinase p110-delta/p85-alpha CHEMBL2111432	IC50	7.0	7.0	100.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	5.9	5.9	1258.9	1
PI3-kinase p110-alpha/p85-alpha CHEMBL2111367	IC50	5.2	5.2	6309.6	1
PI3K p110 beta/p85 alpha CHEMBL3038510	IC50	5.2	5.2	6309.6	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	4.9	4.9	12589.2	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PI3-kinase p110-delta/p85-alpha	IC50	=	100.0	nM	7.0	Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/hum...	31855425
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	1258.93	nM	5.9	Inhibition of PI3Kdelta in human whole blood assessed as reduction in cytostim-s...	31855425
PI3-kinase p110-alpha/p85-alpha	IC50	=	6309.57	nM	5.2	Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/hum...	31855425
PI3K p110 beta/p85 alpha	IC50	=	6309.57	nM	5.2	Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/huma...	31855425
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	12589.25	nM	4.9	Inhibition of recombinant human full-length N-terminal His6-tagged p120gamma exp...	31855425

PubMed	DOI	Target Context	# Activities
31855425	10.1021/acs.jmedchem.9b01585	PI3-kinase p110-delta/p85-alpha	1
31855425	10.1021/acs.jmedchem.9b01585	PI3-kinase p110-alpha/p85-alpha	1
31855425	10.1021/acs.jmedchem.9b01585	PI3K p110 beta/p85 alpha	1
31855425	10.1021/acs.jmedchem.9b01585	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
31855425	10.1021/acs.jmedchem.9b01585	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1

Data from ChEMBL 36 via Core Engine