Compound Detail

CHEMBL4448491

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COCCS(=O)(=O)Nc1cc(-c2cc3c(c(OC[C@@H]4CN(C5COC5)CCO4)c2)COC3)cnc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4448491
Phase	Preclinical
Structure Type	MOL
InChI Key	ZWPJBXLFZFLGMV-NRFANRHFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

535.6

MW (Da)

1.65

ALogP

HBA

HBD

117.7

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PI3-kinase p110-delta/p85-alpha CHEMBL2111432	IC50	7.8	7.8	15.8	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	7.1	7.1	79.4	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	6.5	6.5	316.2	1
PI3K p110 beta/p85 alpha CHEMBL3038510	IC50	6.1	6.1	794.3	1
PI3-kinase p110-alpha/p85-alpha CHEMBL2111367	IC50	5.8	5.8	1584.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PI3-kinase p110-delta/p85-alpha	IC50	=	15.85	nM	7.8	Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/hum...	31855425
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	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	=	316.23	nM	6.5	Inhibition of recombinant human full-length N-terminal His6-tagged p120gamma exp...	31855425
PI3K p110 beta/p85 alpha	IC50	=	794.33	nM	6.1	Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/huma...	31855425
PI3-kinase p110-alpha/p85-alpha	IC50	=	1584.89	nM	5.8	Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/hum...	31855425

PubMed	DOI	Target Context	# Activities
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