Compound Detail

CHEMBL4800583

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Cn1cnc2c(-c3ccc4c(c3)[C@](C)(CC3CC3)C(=O)N4)ncnc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4800583
Phase	Preclinical
Structure Type	MOL
InChI Key	OEXQLSPJGFRUCV-IBGZPJMESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

333.4

MW (Da)

3.04

ALogP

HBA

HBD

72.7

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PI3-kinase p110-delta/p85-alpha CHEMBL2111432	IC50	6.85	6.85	140.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	6.35	6.35	450.0	1
Unchecked CHEMBL612545	IC50	5.51	5.51	3100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PI3-kinase p110-delta/p85-alpha	IC50	=	140.0	nM	6.85	Inhibition of N-terminal His6 tagged recombinant full-length human PI3Kdelta/hum...	33335668
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	450.0	nM	6.35	Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in anti-IgM-i...	33335668
Unchecked	IC50	=	3100.0	nM	5.51	Inhibition of [3H]adenosine uptake in human HeLa cells preincubated for 30 mins ...	33335668

PubMed	DOI	Target Context	# Activities
33335668	10.1021/acsmedchemlett.0c00441	Unchecked	2
33335668	10.1021/acsmedchemlett.0c00441	PI3-kinase p110-delta/p85-alpha	1
33335668	10.1021/acsmedchemlett.0c00441	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1

Data from ChEMBL 36 via Core Engine