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Synonyms	GSK-561,679 GSK-561679 GSK-561679A GSK561679 GSK561679A NBI-77860 Verucerfont
Status
Molecule Category	Free-form
UNII	X60608B091


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

Structure


InChI Key	VKHVAUKFLBBZFJ-SFHVURJKSA-N
Smiles	CC[C@H](Nc1cc(C)nc2c(-c3ccc(OC)cc3C)c(C)nn12)c1nc(C)no1
InChI	InChI=1S/C22H26N6O2/c1-7-18(22-24-15(5)27-30-22)25-19-11-13(3)23-21-20(14(4)26-28(19)21)17-9-8-16(29-6)10-12(17)2/h8-11,18,25H,7H2,1-6H3/t18-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C22H26N6O2
Molecular Weight	406.49
AlogP	4.58
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	90.37
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	30.0

Bioactivity

Mechanism of Action	Action	Reference
Corticotropin releasing factor receptor 1 antagonist	ANTAGONIST	PubMed PubMed


Protein: Corticotropin releasing factor receptor 1 Description: Corticotropin-releasing factor receptor 1 Organism : Homo sapiens P34998 ENSG00000120088

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Membrane receptor Family B G protein-coupled receptor Peptide receptor (family B GPCR) Corticotropin releasing factor receptor Corticotropin releasing factor receptor	-	100	-	6	-

Assay Description	Organism	Bioactivity	Reference
Antagonist activity at human recombinant CRF1 receptor	Homo sapiens	100.0 nM		Antagonist activity at human recombinant CRF1 receptor	Homo sapiens	6.31 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL1287935
DrugBank	DB12512
FDA SRS	X60608B091
Guide to Pharmacology	10378
PubChem	11596613
SureChEMBL	SCHEMBL205309
ZINC	ZINC000034661169

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).