CPG-52852


Synonyms	Cpg-52852 PF-4878691
Status
Molecule Category	UNKNOWN
UNII	6PJC3KPK6S
EPA CompTox	DTXSID20201416


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	YZOQZEXYFLXNKA-UHFFFAOYSA-N
Smiles	CCc1nc2c(N)nc3ccccc3c2n1CCCCNS(C)(=O)=O
InChI	InChI=1S/C17H23N5O2S/c1-3-14-21-15-16(12-8-4-5-9-13(12)20-17(15)18)22(14)11-7-6-10-19-25(2,23)24/h4-5,8-9,19H,3,6-7,10-11H2,1-2H3,(H2,18,20)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C17H23N5O2S
Molecular Weight	361.47
AlogP	2.06
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	102.9
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	25.0

Bioactivity

Mechanism of Action	Action	Reference
Toll-like receptor 7 agonist	AGONIST	PubMed


Protein: Toll-like receptor 7 Description: Toll-like receptor 7 Organism : Homo sapiens Q9NYK1 ENSG00000196664

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Membrane receptor Toll-like and Il-1 receptors	2657	-	-	-	-

Assay Description	Organism	Bioactivity	Reference
Antitumor activity against mouse HM1 cells xenografted in B6C3F1 mouse assessed as inhibition of lung metastasis at 10 mg/kg, iv administered biweekly starting on day 1 post tumor xenografting measured on day 35 post tumor xenografting	Mus musculus	55.0 %
Antitumor activity against mouse HM1 cells xenografted in B6C3F1 mouse assessed as inhibition of lung metastasis at 1 mg/kg, iv administered biweekly starting on day 1 post tumor xenografting measured on day 35 post tumor xenografting	Mus musculus	6.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL549344
DrugBank	DB12476
FDA SRS	6PJC3KPK6S
Guide to Pharmacology	9025
PubChem	10309114
SureChEMBL	SCHEMBL483385

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).