EBASTINE


SMILES CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey MJJALKDDGIKVBE-UHFFFAOYSA-N

Chemical properties

Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 9
Molecular weight (Da) 469.3

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
5-HT1B 5HT1B Rat 5-Hydroxytryptamine A pKi 5.85 5.85 5.85 ChEMBL
α1B ADA1B Rat Adrenoceptors A pKi 6.63 6.63 6.63 ChEMBL
NK2 NK2R Human Tachykinin A pKi 6.19 6.19 6.19 ChEMBL
α1A ADA1A Rat Adrenoceptors A pKi 5.98 5.98 5.98 ChEMBL
α1D ADA1D Human Adrenoceptors A pKi 6.06 6.06 6.06 ChEMBL
α2B ADA2B Human Adrenoceptors A pKi 6.47 6.47 6.47 ChEMBL
M5 ACM5 Human Acetylcholine (muscarinic) A pKi 6.62 6.62 6.62 ChEMBL
α2C ADA2C Human Adrenoceptors A pKi 7.4 7.4 7.4 ChEMBL
H2 HRH2 Human Histamine A pKi 5.54 5.54 5.54 ChEMBL
β3 ADRB3 Human Adrenoceptors A pKi 5.72 5.72 5.72 ChEMBL
M4 ACM4 Human Acetylcholine (muscarinic) A pKi 6.94 6.94 6.94 ChEMBL
H1 HRH1 Human Histamine A pKi 8.48 8.48 8.48 ChEMBL
M3 ACM3 Human Acetylcholine (muscarinic) A pKi 6.86 6.86 6.86 ChEMBL
D4 DRD4 Human Dopamine A pKi 6.34 6.34 6.34 ChEMBL
α2A ADA2A Human Adrenoceptors A pKi 6.51 6.51 6.51 ChEMBL
D1 DRD1 Human Dopamine A pKi 6.22 6.22 6.22 ChEMBL
5-HT6 5HT6R Human 5-Hydroxytryptamine A pKi 5.99 5.99 5.99 ChEMBL
5-HT2B 5HT2B Human 5-Hydroxytryptamine A pKi 6.7 6.7 6.7 ChEMBL
M2 ACM2 Human Acetylcholine (muscarinic) A pKi 6.55 6.55 6.55 ChEMBL
5-HT2C 5HT2C Human 5-Hydroxytryptamine A pKi 6.91 6.91 6.91 ChEMBL
M1 ACM1 Human Acetylcholine (muscarinic) A pKi 7.0 7.0 7.0 ChEMBL
D3 DRD3 Human Dopamine A pKi 7.38 7.38 7.38 ChEMBL
5-HT2A 5HT2A Human 5-Hydroxytryptamine A pKi 7.59 7.59 7.59 ChEMBL
A3 AA3R Human Adenosine A pKi 5.74 5.74 5.74 ChEMBL
D2 DRD2 Human Dopamine A pKi 6.42 6.42 6.42 ChEMBL
5-HT2B 5HT2B Human 5-Hydroxytryptamine A pKi 8.17 8.17 8.17 Drug Central
5-HT2C 5HT2C Human 5-Hydroxytryptamine A pKi 8.16 8.16 8.16 Drug Central
5-HT6 5HT6R Human 5-Hydroxytryptamine A pKi 8.22 8.22 8.22 Drug Central
α2A ADA2A Human Adrenoceptors A pKi 8.19 8.19 8.19 Drug Central
α2B ADA2B Human Adrenoceptors A pKi 8.19 8.19 8.19 Drug Central
D1 DRD1 Human Dopamine A pKi 8.21 8.21 8.21 Drug Central
D3 DRD3 Human Dopamine A pKi 8.13 8.13 8.13 Drug Central
H2 HRH2 Human Histamine A pKi 8.26 8.26 8.26 Drug Central
M3 ACM3 Human Acetylcholine (muscarinic) A pKi 8.16 8.16 8.16 Drug Central
M4 ACM4 Human Acetylcholine (muscarinic) A pKi 8.16 8.16 8.16 Drug Central
M5 ACM5 Human Acetylcholine (muscarinic) A pKi 8.18 8.18 8.18 Drug Central
α1D ADA1D Human Adrenoceptors A pKi 8.22 8.22 8.22 Drug Central
α2C ADA2C Human Adrenoceptors A pKi 8.13 8.13 8.13 Drug Central
β3 ADRB3 Human Adrenoceptors A pKi 8.24 8.24 8.24 Drug Central
D4 DRD4 Human Dopamine A pKi 8.2 8.2 8.2 Drug Central
H1 HRH1 Human Histamine A pKi 8.1 8.1 8.1 Drug Central
A3 AA3R Human Adenosine A pKi 8.24 8.24 8.24 Drug Central
α1B ADA1B Rat Adrenoceptors A pKi 8.18 8.18 8.18 Drug Central
5-HT1B 5HT1B Rat 5-Hydroxytryptamine A pKi 8.23 8.23 8.23 Drug Central
5-HT2A 5HT2A Human 5-Hydroxytryptamine A pKi 8.12 8.12 8.12 Drug Central
M2 ACM2 Human Acetylcholine (muscarinic) A pKi 8.18 8.18 8.18 Drug Central
NK2 NK2R Human Tachykinin A pKi 8.21 8.21 8.21 Drug Central
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
H1 HRH1 Guinea pig Histamine A pIC50 7.35 7.35 7.35 ChEMBL
5-HT1B 5HT1B Rat 5-Hydroxytryptamine A pIC50 5.64 5.64 5.64 ChEMBL
α1B ADA1B Rat Adrenoceptors A pIC50 6.38 6.38 6.38 ChEMBL
NK2 NK2R Human Tachykinin A pIC50 5.71 5.71 5.71 ChEMBL
α1A ADA1A Rat Adrenoceptors A pIC50 5.58 5.58 5.58 ChEMBL
α1D ADA1D Human Adrenoceptors A pIC50 5.75 5.75 5.75 ChEMBL
α2B ADA2B Human Adrenoceptors A pIC50 6.13 6.13 6.13 ChEMBL
M5 ACM5 Human Acetylcholine (muscarinic) A pIC50 6.47 6.47 6.47 ChEMBL
α2C ADA2C Human Adrenoceptors A pIC50 6.56 6.56 6.56 ChEMBL
H2 HRH2 Human Histamine A pIC50 5.54 5.54 5.54 ChEMBL
β3 ADRB3 Human Adrenoceptors A pIC50 5.59 5.59 5.59 ChEMBL
M4 ACM4 Human Acetylcholine (muscarinic) A pIC50 6.08 6.08 6.08 ChEMBL
H1 HRH1 Human Histamine A pIC50 7.55 7.55 7.55 ChEMBL
M3 ACM3 Human Acetylcholine (muscarinic) A pIC50 6.19 6.19 6.19 ChEMBL
D4 DRD4 Human Dopamine A pIC50 5.89 5.89 5.89 ChEMBL
α2A ADA2A Human Adrenoceptors A pIC50 6.08 6.08 6.08 ChEMBL
D1 DRD1 Human Dopamine A pIC50 5.92 5.92 5.92 ChEMBL
5-HT6 5HT6R Human 5-Hydroxytryptamine A pIC50 5.66 5.66 5.66 ChEMBL
5-HT2B 5HT2B Human 5-Hydroxytryptamine A pIC50 6.5 6.5 6.5 ChEMBL
M2 ACM2 Human Acetylcholine (muscarinic) A pIC50 6.11 6.11 6.11 ChEMBL
5-HT2C 5HT2C Human 5-Hydroxytryptamine A pIC50 6.62 6.62 6.62 ChEMBL
M1 ACM1 Human Acetylcholine (muscarinic) A pIC50 5.96 6.17 6.38 ChEMBL
D3 DRD3 Human Dopamine A pIC50 6.92 6.92 6.92 ChEMBL
5-HT2A 5HT2A Human 5-Hydroxytryptamine A pIC50 7.04 7.04 7.04 ChEMBL
5-HT1A 5HT1A Human 5-Hydroxytryptamine A pIC50 7.33 7.33 7.33 ChEMBL
A3 AA3R Human Adenosine A pIC50 5.5 5.5 5.5 ChEMBL
D2 DRD2 Human Dopamine A pIC50 5.94 6.58 7.21 ChEMBL
5-HT1A 5HT1A Human 5-Hydroxytryptamine A pIC50 8.13 8.13 8.13 Drug Central
M1 ACM1 Human Acetylcholine (muscarinic) A pIC50 8.22 8.22 8.22 Drug Central
D2 DRD2 Human Dopamine A pIC50 8.14 8.14 8.14 Drug Central
α1A ADA1A Rat Adrenoceptors A pIC50 8.25 8.25 8.25 Drug Central
H1 HRH1 Guinea pig Histamine A pIC50 8.13 8.13 8.13 Drug Central