6-[[2-[4-[(E)-2-(2,2-difluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)ethenyl]phenoxy]acetyl]amino]-N-[2-[3-[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]imidazol-4-yl]propanoylamino]ethyl]hexanamide

InChIKey	`PHRZGNXUUFTVSE-RELWKKBWSA-N`
Compound Name	6-[[2-[4-[(E)-2-(2,2-difluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)ethenyl]phenoxy]acetyl]amino]-N-[2-[3-[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]imidazol-4-yl]propanoylamino]ethyl]hexanamide
Canonical SMILES	`O=C(CCCCCNC(=O)COc1ccc(/C=C/C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1)NCCNC(=O)CCc1cn(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)cn1`
Clinical Status	Data-mined Candidate
Targets (Human+Pathogen)	5
Pfam Stratification	Homologous
Avg pChEMBL	8.45
Source	ChEMBL

2D Structure

Activity Profile

Target	Gene	Organism	Category	Pfam	pChEMBL	Type	Source
P08173	CHRM4	Homo sapiens	Human	PF00001	9.4	Ki	ChEMBL
P11229	CHRM1	Homo sapiens	Human	PF00001	9.1	Ki	ChEMBL
P08172	CHRM2	Homo sapiens	Human	PF00001	8.4	Kd	ChEMBL
P08912	CHRM5	Homo sapiens	Human	PF00001	8.0	Ki	ChEMBL
P20309	CHRM3	Homo sapiens	Human	PF00001	7.4	Ki	ChEMBL