CELECOXIB


SMILES Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey RZEKVGVHFLEQIL-UHFFFAOYSA-N

Chemical properties

Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 3
Molecular weight (Da) 381.1

Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug Yes

Database connections

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
α2B ADA2B Human Adrenoceptors A pKi 6.16 6.16 6.16 ChEMBL
β3 ADRB3 Human Adrenoceptors A pKi 4.92 4.92 4.92 ChEMBL
D1 DRD1 Human Dopamine A pKi 4.85 4.85 4.85 ChEMBL
A3 AA3R Human Adenosine A pKi 4.86 4.86 4.86 ChEMBL
α2B ADA2B Human Adrenoceptors A pKi 8.21 8.21 8.21 Drug Central
β3 ADRB3 Human Adrenoceptors A pKi 8.31 8.31 8.31 Drug Central
D1 DRD1 Human Dopamine A pKi 8.31 8.31 8.31 Drug Central
A3 AA3R Human Adenosine A pKi 8.31 8.31 8.31 Drug Central
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
α2B ADA2B Human Adrenoceptors A pIC50 5.82 5.82 5.82 ChEMBL
β3 ADRB3 Human Adrenoceptors A pIC50 4.79 4.79 4.79 ChEMBL
D1 DRD1 Human Dopamine A pIC50 4.55 4.55 4.55 ChEMBL
A3 AA3R Human Adenosine A pIC50 4.61 4.61 4.61 ChEMBL
TSH TSHR Human Glycoprotein hormone A Potency 6.1 6.1 6.1 ChEMBL