NIDUFEXOR

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Search structure


Synonyms	LMB763 Lmb763 Nidufexor
Status
Molecule Category	UNKNOWN
UNII	CJ1PL0TE6J


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

Structure


InChI Key	JYTIXGYXBIBOMN-UHFFFAOYSA-N
Smiles	Cn1nc(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)c2c1-c1cc(Cl)ccc1OC2
InChI	InChI=1S/C27H22ClN3O4/c1-30-25-21-13-20(28)11-12-23(21)35-16-22(25)24(29-30)26(32)31(14-17-5-3-2-4-6-17)15-18-7-9-19(10-8-18)27(33)34/h2-13H,14-16H2,1H3,(H,33,34)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C27H22ClN3O4
Molecular Weight	487.94
AlogP	5.17
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	84.66
Molecular species	ACID
Aromatic Rings	4.0
Heavy Atoms	35.0

Bioactivity

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


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	7-32	-	-	-	-

Assay Description	Organism	Bioactivity	Reference
Agonist activity at GST-tagged human FXR-LBD (193 to 472 residues) using biotinylated SRC-1 peptide as substrate incubated for 1 hrs by HTRF assay	Homo sapiens	7.0 nM
Agonist activity at FXR transfected in human HEK293T cells o-expressing pGL3/hBSEP/luc incubated for 24 hrs by Steady-Glo reagent based luciferase reporter gene assay	Homo sapiens	32.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL4297626
DrugBank	DB16255
FDA SRS	CJ1PL0TE6J
Guide to Pharmacology	10655
PubChem	118063735
SureChEMBL	SCHEMBL16702097
ZINC	ZINC000584641402

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).