EMICERFONT

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Search structure


Synonyms	Emicerfont GW-876008 GW-876008X GW876008 GW876008X Gw876008
Status
Molecule Category	UNKNOWN
UNII	OJ8EG4264P
EPA CompTox	DTXSID20229231


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

Structure


InChI Key	JFHJGXQFESYQGY-UHFFFAOYSA-N
Smiles	COc1ccc(N2CCc3c(-n4ccc(N5CCNC5=O)n4)cc(C)nc32)c(C)c1
InChI	InChI=1S/C22H24N6O2/c1-14-12-16(30-3)4-5-18(14)26-9-6-17-19(13-15(2)24-21(17)26)28-10-7-20(25-28)27-11-8-23-22(27)29/h4-5,7,10,12-13H,6,8-9,11H2,1-3H3,(H,23,29)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C22H24N6O2
Molecular Weight	404.47
AlogP	3.12
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	75.52
Molecular species	BASE
Aromatic Rings	3.0
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	-	66	72	-	-

Assay Description	Organism	Bioactivity	Reference
Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells	Homo sapiens	66.07 nM
Antagonist activity at human CRF1 receptor expressed in CHO cells assessed as effect on sauvagine-induced cAMP production	Homo sapiens	72.44 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL514270
DrugBank	DB12910
FDA SRS	OJ8EG4264P
PubChem	11223423
SureChEMBL	SCHEMBL2189548
ZINC	ZINC000006716350

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).