Compound Detail

CHEMBL4782200

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Cn1nc(-c2ccc(OC[C@H]3CC[C@@H](N)CC3)c(F)c2)c2cnc(N)nc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4782200
Phase	Preclinical
Structure Type	MOL
InChI Key	MYTYKOZIRPDGSI-BJHJDKERSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

370.4

MW (Da)

2.65

ALogP

HBA

HBD

104.9

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Toll-like receptor 8 CHEMBL5805	IC50	7.7	7.7	20.0	1
Toll-like receptor 7 CHEMBL5936	IC50	7.15	7.15	71.0	1
Toll-like receptor 7 CHEMBL6085	IC50	6.82	6.82	150.0	1
Toll-like receptor 9 CHEMBL6128	IC50	5.92	5.92	1200.0	1
Toll-like receptor 9 CHEMBL5804	IC50	5.66	5.66	2200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Toll-like receptor 8	IC50	=	20.0	nM	7.7	Antagonist activity at TLR8 in human THP-1 cells assessed as inhibition of resiq...	32738975
Toll-like receptor 7	IC50	=	71.0	nM	7.15	Antagonist activity at TLR7 in human PBMC assessed as inhibition of ssRNA40-indu...	32738975
Toll-like receptor 7	IC50	=	150.0	nM	6.82	Antagonist activity at TLR7 in mouse splenocytes assessed as inhibition of ssRNA...	32738975
Toll-like receptor 9	IC50	=	1200.0	nM	5.92	Antagonist activity at TLR9 in mouse splenocytes assessed as inhibition of CpG15...	32738975
Toll-like receptor 9	IC50	=	2200.0	nM	5.66	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