Compound Detail

CHEMBL4447804

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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	CHEMBL4447804
Phase	Preclinical
Structure Type	MOL
InChI Key	RPZIXRBMHRKWST-IBGZPJMESA-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 7 meas. best 8.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	8.5	7.65	3.2	2
Phosphatidylinositol 3-kinase catalytic subunit type 3 CHEMBL1075165	IC50	7.6	7.6	25.1	1
PI3-kinase p110-delta/p85-alpha CHEMBL2111432	IC50	7.3	7.3	50.1	1
PI3K p110 beta/p85 alpha CHEMBL3038510	IC50	5.6	5.6	2511.9	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	4.9	4.9	12589.2	1
PI3-kinase p110-alpha/p85-alpha CHEMBL2111367	IC50	4.8	4.8	15848.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	3.162	nM	8.5	Inhibition of PI3Kdelta in human HL60 cell extract measured after 2 hrs by kinob...	31855425
Phosphatidylinositol 3-kinase catalytic subunit type 3	IC50	=	25.12	nM	7.6	Inhibition of VPS34 in human HL60 cell extract measured after 2 hrs by kinobeads...	31855425
PI3-kinase p110-delta/p85-alpha	IC50	=	50.12	nM	7.3	Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/hum...	31855425
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	158.49	nM	6.8	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
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
PI3-kinase p110-alpha/p85-alpha	IC50	=	15848.93	nM	4.8	Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/hum...	31855425

PubMed	DOI	Target Context	# Activities
31855425	10.1021/acs.jmedchem.9b01585	Unchecked	2
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