Compound Detail

CHEMBL4776103

Enter ChEMBL ID:

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

Cn1nc(-c2ccc(OCC3CCNCC3)c(F)c2)c2cnc(N)nc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4776103
Phase	Preclinical
Structure Type	MOL
InChI Key	BISUVPPEXVSXQF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

356.4

MW (Da)

2.13

ALogP

HBA

HBD

90.9

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Toll-like receptor 8 CHEMBL5805	IC50	7.22	7.22	60.0	1
Toll-like receptor 7 CHEMBL5936	IC50	6.77	6.77	170.0	1
Toll-like receptor 7 CHEMBL6085	IC50	6.66	6.66	220.0	1
Toll-like receptor 9 CHEMBL6128	IC50	5.7	5.7	2000.0	1
Toll-like receptor 9 CHEMBL5804	IC50	5.47	5.47	3400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Toll-like receptor 8	IC50	=	60.0	nM	7.22	Antagonist activity at TLR8 in human THP-1 cells assessed as inhibition of resiq...	32738975
Toll-like receptor 7	IC50	=	170.0	nM	6.77	Antagonist activity at TLR7 in human PBMC assessed as inhibition of ssRNA40-indu...	32738975
Toll-like receptor 7	IC50	=	220.0	nM	6.66	Antagonist activity at TLR7 in mouse splenocytes assessed as inhibition of ssRNA...	32738975
Toll-like receptor 9	IC50	=	2000.0	nM	5.7	Antagonist activity at TLR9 in mouse splenocytes assessed as inhibition of CpG15...	32738975
Toll-like receptor 9	IC50	=	3400.0	nM	5.47	Antagonist activity at TLR9 in human PBMC assessed as inhibition of ODN2216-indu...	32738975

PubMed	DOI	Target Context	# Activities
32738975	10.1016/j.bmcl.2020.127366	Toll-like receptor 7	2
32738975	10.1016/j.bmcl.2020.127366	Toll-like receptor 9	2
32738975	10.1016/j.bmcl.2020.127366	Toll-like receptor 8	1

Data from ChEMBL 36 via Core Engine