Compound Detail

CHEMBL4553962

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COCCS(=O)(=O)Nc1cc(-c2cc3c(c(OC[C@H]4CN(CC(C)(C)O)CCO4)c2)COC3)cnc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4553962
Phase	Preclinical
Structure Type	MOL
InChI Key	ORYFQMZJJLEVHU-OAQYLSRUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

551.7

MW (Da)

2.03

ALogP

HBA

HBD

128.7

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PI3-kinase p110-delta/p85-alpha CHEMBL2111432	IC50	8.5	8.5	3.2	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	7.3	7.3	50.1	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.7	5.7	1995.3	1
PI3-kinase p110-alpha/p85-alpha CHEMBL2111367	IC50	5.5	5.5	3162.3	1
PI3K p110 beta/p85 alpha CHEMBL3038510	IC50	5.4	5.4	3981.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PI3-kinase p110-delta/p85-alpha	IC50	=	3.162	nM	8.5	Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/hum...	31855425
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	50.12	nM	7.3	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	=	1995.26	nM	5.7	Inhibition of recombinant human full-length N-terminal His6-tagged p120gamma exp...	31855425
PI3-kinase p110-alpha/p85-alpha	IC50	=	3162.28	nM	5.5	Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/hum...	31855425
PI3K p110 beta/p85 alpha	IC50	=	3981.07	nM	5.4	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	3
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	Phosphatidylinositol 3-kinase catalytic subunit type 3	1

Data from ChEMBL 36 via Core Engine