Compound Detail

CHEMBL4740968

Enter ChEMBL ID:

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

Cc1cc(-c2ccnc3[nH]ncc23)cnc1OCC12CCC(O)(CC1)CC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4740968
Phase	Preclinical
Structure Type	MOL
InChI Key	LOAJWCCLCQRBIH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

364.4

MW (Da)

3.79

ALogP

HBA

HBD

83.9

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 8.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Toll-like receptor 7 CHEMBL5936	IC50	8.52	8.52	3.0	1
Toll-like receptor 7 CHEMBL6085	IC50	7.26	7.26	55.0	1

Parameter	Value	Units	Species
AUC	13229.53	ng.hr.mL-1	Mus musculus
CL	11.0	mL.min-1.kg-1	Mus musculus
Cmax	4370.0	nM	Mus musculus
F	43.0	%	Mus musculus
T1/2	4.7	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Toll-like receptor 7	IC50	=	3.0	nM	8.52	Antagonist activity at TLR7 in human PBMC assessed as inhibition of ssRNA40-indu...	32738975
Toll-like receptor 7	IC50	=	55.0	nM	7.26	Antagonist activity at TLR7 in mouse splenocytes assessed as inhibition of ssRNA...	32738975

PubMed	DOI	Target Context	# Activities
32738975	10.1016/j.bmcl.2020.127366	ADMET	6
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	Unchecked	2
32738975	10.1016/j.bmcl.2020.127366	Toll-like receptor 8	1

Data from ChEMBL 36 via Core Engine