Hydrochloric Acid

SCHEMBL1983239

COc1cc(C(C)(C)c2cnc(SCc3c(F)cc(C(=O)NCC[N+](C)(C)C)cc3Cl)n2-c2ccc(F)cc2)ccc1Cl.[Cl-]

nearest known ligand 0.62

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 Hydrochloric Acid. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.

Predicted protein targets (top 2)

	gene	UniProt	supporting neighbours	confidence
▸	GPBAR1	Q8TDU6	18/20	0.60

▸	NR1H4	Q96RI1	1/20	0.44

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
SCHEMBL1982223	0.99	GPBAR1 (0.61)	GPBAR1NR1H4
SCHEMBL1982118	0.95	GPBAR1 (0.61)	GPBAR1NR1H4
Bromide SCHEMBL1982231	0.95	GPBAR1 (0.60)	GPBAR1NR1H4
SCHEMBL15380334	0.90	GPBAR1 (0.58)	GPBAR1NR1H4
SCHEMBL15380797	0.90	GPBAR1 (0.54)	GPBAR1
SCHEMBL15380639	0.90	GPBAR1 (0.54)	GPBAR1
SCHEMBL604721	0.90	GPBAR1 (0.59)	GPBAR1NR1H4
SCHEMBL601350	0.90	GPBAR1 (0.62)	GPBAR1
SCHEMBL1984468	0.89	GPBAR1 (0.51)	GPBAR1
SCHEMBL602703	0.89	GPBAR1 (0.60)	GPBAR1NR1H4

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-2509960-A1	TGR5 AGONISTS	Exelixis, Inc. (US)	2012-10-17	—	—	EP	disclosed
WO-2011071565-A1	TGR5 AGONISTS	EXELIXIS, INC. (US)	2011-06-16	—	—	WO	disclosed