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 No

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
5-HT1B 5HT1B Human 5-Hydroxytryptamine A pKi 5.0 5.0 5.0 PDSP Ki database
5-HT1D 5HT1D Human 5-Hydroxytryptamine A pKi 5.0 5.0 5.0 PDSP Ki database
5-HT1E 5HT1E Human 5-Hydroxytryptamine A pKi 5.0 5.0 5.0 PDSP Ki database
5-HT2B 5HT2B Human 5-Hydroxytryptamine A pKi 5.0 5.0 5.0 PDSP Ki database
5-HT7 5HT7R Human 5-Hydroxytryptamine A pKi 5.0 5.0 5.0 PDSP Ki database
M2 ACM2 Human Acetylcholine (muscarinic) A pKi 5.0 5.0 5.0 PDSP Ki database
M5 ACM5 Human Acetylcholine (muscarinic) A pKi 5.0 5.0 5.0 PDSP Ki database
α1D ADA1D Human Adrenoceptors A pKi 5.0 5.0 5.0 PDSP Ki database
α2A ADA2A Human Adrenoceptors A pKi 5.0 5.0 5.0 PDSP Ki database
α2B ADA2B Human Adrenoceptors A pKi 5.0 5.0 5.0 PDSP Ki database
α2C ADA2C Human Adrenoceptors A pKi 5.0 5.0 5.0 PDSP Ki database
D1 DRD1 Human Dopamine A pKi 5.0 5.0 5.0 PDSP Ki database
D2 DRD2 Human Dopamine A pKi 5.0 5.0 5.0 PDSP Ki database
D4 DRD4 Human Dopamine A pKi 5.0 5.0 5.0 PDSP Ki database
H1 HRH1 Human Histamine A pKi 5.0 5.0 5.0 PDSP Ki database
H2 HRH2 Human Histamine A pKi 5.0 5.0 5.0 PDSP Ki database
κ OPRK Human Opioid A pKi 5.0 5.0 5.0 PDSP Ki database
μ OPRM Human Opioid A pKi 5.0 5.0 5.0 PDSP Ki database
CB2 CNR2 Human Cannabinoid A pKi 5.0 5.0 5.0 PDSP Ki database
D3 DRD3 Rat Dopamine A pKi 5.0 5.0 5.0 PDSP Ki database
H3 HRH3 Guinea pig Histamine A pKi 5.0 5.0 5.0 PDSP Ki database
5-HT5A Q6EX43 Guinea pig 5-Hydroxytryptamine A pKi 5.0 5.0 5.0 PDSP Ki database
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
5-HT1A 5HT1A Human 5-Hydroxytryptamine A pKi 5.0 5.0 5.0 PDSP Ki database
5-HT2A 5HT2A Human 5-Hydroxytryptamine A pKi 5.0 5.0 5.0 PDSP Ki database
5-HT6 5HT6R Human 5-Hydroxytryptamine A pKi 5.0 5.0 5.0 PDSP Ki database
α1B ADA1B Human Adrenoceptors A pKi 5.0 5.0 5.0 PDSP Ki database
D5 DRD5 Human Dopamine A pKi 5.0 5.0 5.0 PDSP Ki database
5-HT2C 5HT2C Rat 5-Hydroxytryptamine A pKi 5.0 5.0 5.0 PDSP Ki database
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