CILOFEXOR

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Search structure


Synonyms	Cilofexor GS 9674 GS-9674 Gs-9674 PX-104 PX104
Status
Molecule Category	UNKNOWN
UNII	YUN2306954


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

Structure


InChI Key	KZSKGLFYQAYZCO-UHFFFAOYSA-N
Smiles	O=C(O)c1ccnc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)c1
InChI	InChI=1S/C28H22Cl3N3O5/c29-20-2-1-3-21(30)24(20)25-18(26(39-33-25)15-4-5-15)12-38-17-6-7-19(22(31)11-17)28(37)13-34(14-28)23-10-16(27(35)36)8-9-32-23/h1-3,6-11,15,37H,4-5,12-14H2,(H,35,36)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C28H22Cl3N3O5
Molecular Weight	586.86
AlogP	6.56
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	108.92
Molecular species	ACID
Aromatic Rings	4.0
Heavy Atoms	39.0

Bioactivity

Mechanism of Action	Action	Reference
Bile acid receptor FXR agonist	AGONIST	PubMed


Protein: Bile acid receptor FXR Description: Bile acid receptor Organism : Homo sapiens Q96RI1 ENSG00000012504

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group H Nuclear hormone receptor subfamily 1 group H member 4	15-41	-	-	-	-

Assay Description	Organism	Bioactivity	Reference
Agonist activity at FXR (unknown origin)	Homo sapiens	15.0 nM
Agonist activity at FXR (unknown origin) by cell based assay	Homo sapiens	41.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL4297613
DrugBank	DB15168
FDA SRS	YUN2306954
Guide to Pharmacology	10644
PubChem	71228883
SureChEMBL	SCHEMBL14641986

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).