Compound Detail

CHEMBL4518946

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COc1ncc(-c2cc3c(c(OC[C@H]4CN(CC(C)(C)O)CCO4)c2)COC3)cc1NS(C)(=O)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4518946
Phase	Preclinical
Structure Type	MOL
InChI Key	BTOWMMYISDHTNL-LJQANCHMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

507.6

MW (Da)

2.01

ALogP

HBA

HBD

119.5

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 8.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PI3-kinase p110-delta/p85-alpha CHEMBL2111432	IC50	8.8	8.8	1.6	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	8.8	7.95	1.6	2
Phosphatidylinositol 3-kinase catalytic subunit type 3 CHEMBL1075165	IC50	7.8	7.8	15.8	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	6.3	6.3	501.2	1
PI3-kinase p110-alpha/p85-alpha CHEMBL2111367	IC50	6.0	6.0	1000.0	1
PI3K p110 beta/p85 alpha CHEMBL3038510	IC50	5.7	5.7	1995.3	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PI3-kinase p110-delta/p85-alpha	IC50	=	1.585	nM	8.8	Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/hum...	31855425
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	1.585	nM	8.8	Inhibition of PI3Kdelta in human HL60 cell extract measured after 2 hrs by kinob...	31855425
Phosphatidylinositol 3-kinase catalytic subunit type 3	IC50	=	15.85	nM	7.8	Inhibition of VPS34 in human HL60 cell extract measured after 2 hrs by kinobeads...	31855425
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	79.43	nM	7.1	Inhibition of PI3Kdelta in human whole blood assessed as reduction in cytostim-s...	31855425
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	501.19	nM	6.3	Inhibition of recombinant human full-length N-terminal His6-tagged p120gamma exp...	31855425
PI3-kinase p110-alpha/p85-alpha	IC50	=	1000.0	nM	6.0	Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/hum...	31855425
PI3K p110 beta/p85 alpha	IC50	=	1995.26	nM	5.7	Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/huma...	31855425

PubMed	DOI	Target Context	# Activities
31855425	10.1021/acs.jmedchem.9b01585	Unchecked	4
31855425	10.1021/acs.jmedchem.9b01585	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	2
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	ADMET	1
31855425	10.1021/acs.jmedchem.9b01585	Phosphatidylinositol 3-kinase catalytic subunit type 3	1

Data from ChEMBL 36 via Core Engine