CHEMBL4562303


SMILES CC(C)CCO[C@H]1[C@H]2CCN(CCc3ccc4ccccc4c3)CC[C@H]3O[C@H](Cn4cc(nn4)COC[C@@H](O2)[C@@H]2OC(C)(C)O[C@H]12)[C@@H]1OC(C)(C)O[C@@H]1[C@H]3OCCC(C)C
InChIKey KBUZNRXQGIRPQQ-QRCVUCAASA-N

Chemical properties

Hydrogen bond acceptors 13
Hydrogen bond donors 0
Rotatable bonds 11
Molecular weight (Da) 834.5

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
NK2 NK2R Human Tachykinin A pKi 5.8 5.8 5.8 ChEMBL
5-HT2B 5HT2B Human 5-Hydroxytryptamine A pKi 5.09 5.09 5.09 ChEMBL
5-HT2A 5HT2A Human 5-Hydroxytryptamine A pKi 5.33 5.33 5.33 ChEMBL
5-HT1A 5HT1A Human 5-Hydroxytryptamine A pKi 6.38 6.38 6.38 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
NK2 NK2R Human Tachykinin A pIC50 5.52 5.52 5.52 ChEMBL
5-HT2B 5HT2B Human 5-Hydroxytryptamine A pIC50 4.82 4.82 4.82 ChEMBL
5-HT2A 5HT2A Human 5-Hydroxytryptamine A pIC50 5.06 5.06 5.06 ChEMBL
5-HT1A 5HT1A Human 5-Hydroxytryptamine A pIC50 6.17 6.17 6.17 ChEMBL