Choline

SCHEMBL15324005

C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.Cl.Cl.Cl

nearest known ligand 0.92

Full drug profile on Sugi Atlas →

Known targets — ChEMBL curated mechanism

ADORA1 ADORA2A ADORA2B ADORA3 GNRHR MPL PDE3A PDE3B PDE4A PDE4B PDE4C PDE4D PPARA SLC5A2

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

Predicted protein targets (top 18)

	gene	UniProt	supporting neighbours	confidence
▸	MEN1	O00255	5/20	0.86

▸	KMT2A	Q03164	5/20	0.86

▸	LMNA	P02545	3/20	0.86

▸	CYP3A4	P08684	1/20	0.86

▸	SLC5A7	Q9GZV3	1/20	0.86

▸	ACHE	P22303	4/20	0.41

▸	APEX1	P27695	3/20	0.41

▸	NFKB1	P19838	2/20	0.41

▸	KDM4E	B2RXH2	2/20	0.41

▸	SMN1; SMN2	Q16637	2/20	0.41

▸	PMP22	Q01453	2/20	0.41

▸	HSD17B10	Q99714	1/20	0.41

▸	HRH3	Q9Y5N1	1/20	0.41

▸	TSHR	P16473	1/20	0.41

▸	RAB9A	P51151	1/20	0.41

▸	NPSR1	Q6W5P4	1/20	0.39

▸	DNM1	Q05193	2/20	0.38

▸	BBOX1	O75936	1/20	0.33

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
Choline SCHEMBL15322783	1.00	MEN1 (0.86)	MEN1KMT2ALMNACYP3A4SLC5A7
Choline SCHEMBL15322406	1.00	MEN1 (0.86)	MEN1KMT2ALMNACYP3A4SLC5A7
Choline SCHEMBL15323716	1.00	MEN1 (0.86)	MEN1KMT2ALMNACYP3A4SLC5A7
Choline SCHEMBL339837	1.00	—	—
Choline SCHEMBL3721803	1.00	MEN1 (0.86)	MEN1KMT2ALMNACYP3A4SLC5A7
Choline SCHEMBL8740332	1.00	MEN1 (0.86)	MEN1KMT2ALMNACYP3A4SLC5A7
Choline SCHEMBL326079	1.00	—	—
Choline SCHEMBL7069165	1.00	MEN1 (0.86)	MEN1KMT2ALMNACYP3A4SLC5A7
Choline SCHEMBL8714154	1.00	MEN1 (0.86)	MEN1KMT2ALMNACYP3A4SLC5A7
Choline SCHEMBL9543255	1.00	MEN1 (0.86)	MEN1KMT2ALMNACYP3A4SLC5A7

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 2 patents. claimed = in the patent's claims; disclosed = body only.

Patent	Title	Assignee	Published	Priority	Filing	Country	Status
EP-2836638-A1	PRETREATMENT OF LIGNOCELLULOSIC BIOMASS AND RECOVERY OF SUBSTITUENTS USING NATURAL DEEP EUTECTIC SOLVENTS/COMPOUND MIXTURES WITH LOW TRANSITION TEMPERATURES	Technische Universiteit Eindhoven (NL)	2015-02-18	—	—	EP	disclosed
WO-2013153203-A1	PRETREATMENT OF LIGNOCELLULOSIC BIOMASS AND RECOVERY OF SUBSTITUENTS USING NATURAL DEEP EUTECTIC SOLVENTS/COMPOUND MIXTURES WITH LOW TRANSITION TEMPERATURES	TECHNISCHE UNIVERSITEIT EINDHOVEN (NL)	2013-10-17	—	—	WO	disclosed