Compound Detail

CHEMBL2315158

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CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(OCCN(C)C)nc3)c2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2315158
Phase	Preclinical
Structure Type	MOL
InChI Key	SSZHESNDOMBSRV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

400.5

MW (Da)

1.30

ALogP

HBA

HBD

127.0

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 8.34

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Toll-like receptor 7 CHEMBL6085	EC50	8.34	8.34	4.6	1
Toll-like receptor 7 CHEMBL5936	EC50	8.14	8.14	7.2	1

Parameter	Value	Units	Species
T1/2	1.3	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Toll-like receptor 7	EC50	=	4.6	nM	8.34	Agonist activity at mouse TLR7	23265901
Toll-like receptor 7	EC50	=	7.2	nM	8.14	Agonist activity at human TLR7 expressed in HEK293 cells by NFkappaB SEAP report...	23265901

PubMed	DOI	Target Context	# Activities
23265901	10.1016/j.bmcl.2012.11.114	Toll-like receptor 7	3
23265901	10.1016/j.bmcl.2012.11.114	Mus musculus	3
23265901	10.1016/j.bmcl.2012.11.114	NON-PROTEIN TARGET	2
-	10.6019/CHEMBL3301361	No relevant target	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
23265901	10.1016/j.bmcl.2012.11.114	Unchecked	1
23265901	10.1016/j.bmcl.2012.11.114	No relevant target	1
-	10.21203/rs.3.rs-23951/v1	SARS-CoV-2	1
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1

Data from ChEMBL 36 via Core Engine