Compound Detail

CHEMBL4463472

Enter ChEMBL ID:

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

CC(=O)c1c[nH]c2ncnc(N3CCC[C@H]3c3nn4ccc(F)c4c(=O)n3-c3ccccc3)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4463472
Phase	Preclinical
Structure Type	MOL
InChI Key	JLOBDTCNOFGFPB-SFHVURJKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

457.5

MW (Da)

3.44

ALogP

HBA

HBD

101.2

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PI3-kinase p110-delta/p85-alpha CHEMBL2111432	IC50	8.7	8.7	2.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	8.4	8.4	4.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	8.3	8.3	5.0	1
Unchecked CHEMBL612545	IC50	7.38	7.38	42.0	1
PI3K p110 beta/p85 alpha CHEMBL3038510	IC50	6.78	6.78	165.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PI3-kinase p110-delta/p85-alpha	IC50	=	2.0	nM	8.7	Inhibition of N-terminal His6-tagged recombinant full length human p110delta/unt...	31033293
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	4.0	nM	8.4	Inhibition of recombinant human full-length His-tagged PI3K p110gamma expressed ...	31033293
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	5.0	nM	8.3	Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in antihuman ...	31033293
Unchecked	IC50	=	42.0	nM	7.38	Inhibition of PI3Kgamma in rat RAW264.7 cells assessed as reduction in C5a-stimu...	31033293
PI3K p110 beta/p85 alpha	IC50	=	165.0	nM	6.78	Inhibition of N-terminal His6-tagged recombinant full length human p110beta/unta...	31033293

PubMed	DOI	Target Context	# Activities
31033293	10.1021/acs.jmedchem.8b02014	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	2
31033293	10.1021/acs.jmedchem.8b02014	PI3-kinase p110-delta/p85-alpha	2
31033293	10.1021/acs.jmedchem.8b02014	PI3K p110 beta/p85 alpha	2
31033293	10.1021/acs.jmedchem.8b02014	ADMET	2
31033293	10.1021/acs.jmedchem.8b02014	Unchecked	1
31033293	10.1021/acs.jmedchem.8b02014	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1

Data from ChEMBL 36 via Core Engine