Cetylpyridinium

SCHEMBL28131757

CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]3NS(=O)(=O)O)[C@H](O)[C@H]2OS(=O)(=O)O)[C@H](COS(=O)(=O)O)O[C@H]1O.CCCCCCCCCCCCCCCC[n+]1ccccc1.[Cl-]

nearest known ligand 0.55

Full drug profile on Sugi Atlas →

Known targets — ChEMBL curated mechanism

ACHE BDKRB2 CHRM1 CHRM2 CHRM3 CHRNA1 CHRNB1 CHRND CHRNE CHRNG GUCY1A1 GUCY1A2 GUCY1B1 GUCY1B2 NAMPT PTAFR SLC10A2 SLC6A2 SLC6A3 TACR1 dacA dacB dacC ftsI mrcA mrcB mrdA

The experimentally established mechanism targets of Cetylpyridinium. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.

Predicted protein targets (top 20)

	gene	UniProt	supporting neighbours	confidence
▸	F10	P00742	3/20	0.55

▸	BDNF	P23560	3/20	0.47

▸	MDK	P21741	3/20	0.47

▸	PTN	P21246	2/20	0.47

▸	BMP2	P12643	3/20	0.46

▸	VEGFA	P15692	3/20	0.46

▸	CXCL12	P48061	2/20	0.46

▸	SHH	Q15465	2/20	0.46

▸	IFNG	P01579	2/20	0.45

▸	PF4	P02776	1/20	0.45

▸	CCL2	P13500	1/20	0.45

▸	SELP	P16109	1/20	0.45

▸	BMP6	P22004	1/20	0.45

▸	CCL11	P51671	1/20	0.45

▸	WNT3A	P56704	1/20	0.45

▸	SELPLG	Q14242	1/20	0.45

▸	FGF2	P09038	5/20	0.39

▸	FGF1	P05230	1/20	0.35

▸	SFRP1	Q8N474	1/20	0.35

▸	SERPINC1	P01008	2/20	0.35

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compound	similarity	top predicted	shared targets
1-Hexanol SCHEMBL28255075	0.91	F10 (0.61)	F10BDNFMDKPTNBMP2
Hydrochloric Acid SCHEMBL28233049	0.89	F10 (0.66)	F10BDNFMDKPTNBMP2
Hydrochloric Acid SCHEMBL28167126	0.89	F10 (0.66)	F10BDNFMDKPTNBMP2
SCHEMBL28227554	0.89	F10 (0.68)	F10BDNFMDKPTNBMP2
SCHEMBL11557	0.89	F10 (0.68)	F10BDNFMDKPTNBMP2
SCHEMBL543122	0.89	F10 (0.68)	F10BDNFMDKPTNBMP2
SCHEMBL28257936	0.89	F10 (0.58)	F10BDNFMDKPTNBMP2
Tetrabuthylammonium SCHEMBL28243195	0.89	F10 (0.60)	F10BDNFMDKPTNBMP2
SCHEMBL29614646	0.88	F10 (0.67)	F10BDNFMDKPTNBMP2
Bromide SCHEMBL28881717	0.88	F10 (0.58)	F10BDNFMDKPTNBMP2

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 1 patent. claimed = in the patent's claims; disclosed = body only.

Patent	Title	Assignee	Published	Priority	Filing	Country	Status
CN-104888606-B	Preparation method based on sodium polyacrylate cationic surfactant composite pervaporation ethanol-permselective membrane	浙江大学	2017-03-01	—	—	CN	disclosed