[(1S)-5-{3-[4-(4,5,6,7-TETRAHYDRO-1,3-BENZOTHIAZOL-2-YL)PHENOXY]PROPOXY}-2,3-DIHYDRO-1H-INDEN-1-YL]ACETIC ACID


Molecule Category	Free-form
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


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

Structure


InChI Key	NTVBAWSNQRKVKF-FQEVSTJZSA-N
Smiles	OC(=O)C[C@@H]1CCc2cc(OCCCOc3ccc(cc3)c4nc5CCCCc5s4)ccc12
InChI	InChI=1S/C27H29NO4S/c29-26(30)17-20-7-6-19-16-22(12-13-23(19)20)32-15-3-14-31-21-10-8-18(9-11-21)27-28-24-4-1-2-5-25(24)33-27/h8-13,16,20H,1-7,14-15,17H2,(H,29,30)/t20-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C27H29NO4S
Molecular Weight	463.59
AlogP	5.77
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	96.89
Molecular species	ACID
Aromatic Rings	3.0
Heavy Atoms	33.0

Assay Description	Organism	Bioactivity
Agonist activity at GST-tagged Homo sapiens (human) PPARdelta ligand binding domain after 2 hr by FRET assay	Homo sapiens	454548260.38 nM
Agonist activity at GST-tagged Homo sapiens (human) PPARalpha ligand binding domain after 2 hr by FRET assay	Homo sapiens	2557407.89 nM
Agonist activity at Homo sapiens (human) PPARgamma expressed in mouse 3T3-L1 cells incubated for 2 days followed by compound wash out measured after 4 days by insulin receptor binding assay	Homo sapiens	3467368.5 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL375812
PubChem	16110489
SureChEMBL	SCHEMBL1400287

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).