(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46S,47S,48S,49S)-5,10,15,20,25,30,35-heptakis(2-hydroxypropoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol

InChIKey	`ODLHGICHYURWBS-LMNZQWFYSA-N`
Compound Name	(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46S,47S,48S,49S)-5,10,15,20,25,30,35-heptakis(2-hydroxypropoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
Canonical SMILES	`CC(O)COC[C@H]1O[C@@H]2O[C@H]3[C@@H](O)[C@H](O)[C@@H](O[C@H]4[C@@H](O)[C@H](O)[C@@H](O[C@H]5[C@@H](O)[C@H](O)[C@@H](O[C@H]6[C@@H](O)[C@H](O)[C@@H](O[C@H]7[C@@H](O)[C@H](O)[C@@H](O[C@H]8[C@@H](O)[C@H](O)[C@@H](O[C@H]1[C@@H](O)[C@@H]2O)O[C@@H]8COCC(C)O)O[C@@H]7COCC(C)O)O[C@@H]6COCC(C)O)O[C@@H]5COCC(C)O)O[C@@H]4COCC(C)O)O[C@@H]3COCC(C)O`
Clinical Status	Data-mined Candidate
Targets (Human+Pathogen)	9
Pfam Stratification	Homologous
Avg pChEMBL	7.4
Source	ChEMBL;BindingDB

2D Structure

Activity Profile

Target	Gene	Organism	Category	Pfam	pChEMBL	Type	Source
O15379	HDAC3	Homo sapiens	Human	PF00850	8.4	IC50	ChEMBL;BindingDB
Q9UBN7	HDAC6	Homo sapiens	Human	PF00850 PF02148	8.1	IC50	ChEMBL;BindingDB
Q13547	HDAC1	Homo sapiens	Human	PF00850	8.1	IC50	ChEMBL;BindingDB
Q92769	HDAC2	Homo sapiens	Human	PF00850	7.8	IC50	ChEMBL;BindingDB
Q969S8	HDAC10	Homo sapiens	Human	PF00850	7.7	IC50	ChEMBL;BindingDB
Q9BY41	HDAC8	Homo sapiens	Human	PF00850	7.2	IC50	ChEMBL;BindingDB
Q9UQL6	HDAC5	Homo sapiens	Human	PF12203 PF00850	7.0	IC50	ChEMBL;BindingDB
P56524	HDAC4	Homo sapiens	Human	PF12203 PF00850	6.2	IC50	ChEMBL;BindingDB
Q9UKV0	HDAC9	Homo sapiens	Human	PF12203 PF00850	6.0	IC50	ChEMBL;BindingDB