2-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]-N-[(2S)-1-[[(3S,6S,9S,12R,15S,18S,21S,24R)-9-(4-aminobutyl)-15,18-dibenzyl-21-(3-carbamimidamidopropyl)-3-[(4-fluorophenyl)methyl]-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclooctacos-24-yl]amino]-3-(4-hydroxyphenyl)propan-2-yl]acetamide

InChIKey	`NKLVDXHPTVXWQC-ZGMREDCLSA-N`
Compound Name	2-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]-N-[(2S)-1-[[(3S,6S,9S,12R,15S,18S,21S,24R)-9-(4-aminobutyl)-15,18-dibenzyl-21-(3-carbamimidamidopropyl)-3-[(4-fluorophenyl)methyl]-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclooctacos-24-yl]amino]-3-(4-hydroxyphenyl)propan-2-yl]acetamide
Canonical SMILES	`C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](NC[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)CCCCNC(=O)[C@H](Cc2ccc(F)cc2)NC1=O`
Clinical Status	Data-mined Candidate
Targets (Human+Pathogen)	6
Pfam Stratification	Homologous
Avg pChEMBL	8.38
Source	ChEMBL;BindingDB

2D Structure

Activity Profile

Target	Gene	Organism	Category	Pfam	pChEMBL	Type	Source
P30874	SSTR2	Homo sapiens	Human	PF00001	9.5	Ki	ChEMBL;BindingDB
P32745	SSTR3	Homo sapiens	Human	PF00001	8.8	Ki	ChEMBL;BindingDB
P35346	SSTR5	Homo sapiens	Human	PF00001	8.8	Ki	ChEMBL;BindingDB
P30872	SSTR1	Homo sapiens	Human	PF00001	8.1	Ki	ChEMBL;BindingDB
P31391	SSTR4	Homo sapiens	Human	PF00001	7.6	Ki	ChEMBL;BindingDB
P14416	DRD2	Homo sapiens	Human	PF00001	7.5	Ki	ChEMBL;BindingDB