Compound Detail

CHEMBL4554783

Enter ChEMBL ID:

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

COc1ncc(-c2cc3c(c(NC(=O)CN4C[C@@H](C)O[C@@H](C)C4)c2)COC3)cc1NS(C)(=O)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4554783
Phase	Preclinical
Structure Type	MOL
InChI Key	QCHAOISPBKKHFV-GASCZTMLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

490.6

MW (Da)

2.21

ALogP

HBA

HBD

119.1

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PI3-kinase p110-delta/p85-alpha CHEMBL2111432	IC50	7.3	7.3	50.1	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	6.3	6.3	501.2	1
PI3-kinase p110-alpha/p85-alpha CHEMBL2111367	IC50	5.1	5.1	7943.3	1
PI3K p110 beta/p85 alpha CHEMBL3038510	IC50	4.9	4.9	12589.2	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	4.8	4.8	15848.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
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	=	501.19	nM	6.3	Inhibition of PI3Kdelta in human whole blood assessed as reduction in cytostim-s...	31855425
PI3-kinase p110-alpha/p85-alpha	IC50	=	7943.28	nM	5.1	Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/hum...	31855425
PI3K p110 beta/p85 alpha	IC50	=	12589.25	nM	4.9	Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/huma...	31855425
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	15848.93	nM	4.8	Inhibition of recombinant human full-length N-terminal His6-tagged p120gamma exp...	31855425

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

Data from ChEMBL 36 via Core Engine