GW501516

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Synonyms
Status
Molecule Category Free-form
UNII 7I2HA1NU22
EPA CompTox DTXSID3041037

Structure

InChI Key YDBLKRPLXZNVNB-UHFFFAOYSA-N
Smiles Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChI
InChI=1S/C21H18F3NO3S2/c1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H18F3NO3S2
Molecular Weight 453.51
AlogP 6.2
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 59.42
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 30.0

Pharmacology

Mechanism of Action Action Reference
Peroxisome proliferator-activated receptor delta agonist AGONIST PubMed Other PubMed
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 1
229-990 463 - - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group C Nuclear hormone receptor subfamily 1 group C member 2
0.18-85 1-125.89 - 0.048-6.08 94
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
800-912 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
0.03-990 1-463 - 0.048-6.08 94
Mus musculus
20-77 - - - -
Rattus norvegicus
6 - - - -

Target Conservation

Protein: Peroxisome proliferator-activated receptor delta
Description: Peroxisome proliferator-activated receptor delta
Organism : Homo sapiens
Q03181 ENSG00000112033

Related Entries

Cross References

Resources Reference
ChEBI 73726
ChEMBL CHEMBL38943
DrugBank DB05416
FDA SRS 7I2HA1NU22
Guide to Pharmacology 2687
PDB 7T1
SureChEMBL SCHEMBL68714
ZINC ZINC000001549989
CONTENTS