ATX08-001

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Search structure


Synonyms	Atx08-001 FK-614 FK614
Status
Molecule Category	UNKNOWN
UNII	V5Q32BZX79


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

Structure


InChI Key	UYGZODVVDUIDDQ-UHFFFAOYSA-N
Smiles	CCCCCS(=O)(=O)NC(=O)c1ccc2nc(C)n(Cc3ccc(Cl)cc3Cl)c2c1
InChI	InChI=1S/C21H23Cl2N3O3S/c1-3-4-5-10-30(28,29)25-21(27)15-7-9-19-20(11-15)26(14(2)24-19)13-16-6-8-17(22)12-18(16)23/h6-9,11-12H,3-5,10,13H2,1-2H3,(H,25,27)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H23Cl2N3O3S
Molecular Weight	468.41
AlogP	4.95
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	81.06
Molecular species	ACID
Aromatic Rings	3.0
Heavy Atoms	30.0

Bioactivity

Mechanism of Action	Action	Reference
Peroxisome proliferator-activated receptor gamma modulator	MODULATOR	PubMed PubMed


Protein: Peroxisome proliferator-activated receptor gamma Description: Peroxisome proliferator-activated receptor gamma Organism : Homo sapiens P37231 ENSG00000132170

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 C Nuclear hormone receptor subfamily 1 group C member 3	163	-	-	-	-

Assay Description	Organism	Bioactivity	Reference
Transactivation of GAL4-fused human PPARgamma transfected in HEK293BENA cells after 24 hrs by steady glo-luciferase reporter gene assay	Homo sapiens	163.0 nM
Agonist activity at PPARgamma in human MKN45 cells assessed as cell differentiation after 5 days by Hoechst 33342 staining-based assay	Homo sapiens	500.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL3545278
DrugBank	DB12557
FDA SRS	V5Q32BZX79
SureChEMBL	SCHEMBL682052

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).