Compound Detail

CHEMBL4521647

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COCCS(=O)(=O)Nc1cc(-c2cc3c(c(O[C@H](C)CN4CCC(C(C)(C)O)CC4)c2)COC3)cnc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4521647
Phase	Preclinical
Structure Type	MOL
InChI Key	RPZIXRBMHRKWST-LJQANCHMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

563.7

MW (Da)

3.43

ALogP

HBA

HBD

119.5

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.9

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PI3-kinase p110-delta/p85-alpha CHEMBL2111432	IC50	6.9	6.9	125.9	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	6.4	6.4	398.1	1
PI3K p110 beta/p85 alpha CHEMBL3038510	IC50	5.6	5.6	2511.9	1
PI3-kinase p110-alpha/p85-alpha CHEMBL2111367	IC50	5.3	5.3	5011.9	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.3	5.3	5011.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PI3-kinase p110-delta/p85-alpha	IC50	=	125.89	nM	6.9	Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/hum...	31855425
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	398.11	nM	6.4	Inhibition of PI3Kdelta in human whole blood assessed as reduction in cytostim-s...	31855425
PI3K p110 beta/p85 alpha	IC50	=	2511.89	nM	5.6	Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/huma...	31855425
PI3-kinase p110-alpha/p85-alpha	IC50	=	5011.87	nM	5.3	Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/hum...	31855425
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	5011.87	nM	5.3	Inhibition of recombinant human full-length N-terminal His6-tagged p120gamma exp...	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