Acetic Acid

SCHEMBL7223368

CC(=O)O.CCn1nnc([C@H]2O[C@@H](n3cnc4c(N(CO)CCc5ccccc5)nc(NCCc5cn(C)cn5)nc43)[C@H](O)[C@@H]2O)n1

nearest known ligand 0.51

Known targets — ChEMBL curated mechanism

ADRA2A ADRA2B ADRA2C ADRB2 AGTR1 AVPR1A AVPR1B AVPR2 BDKRB2 CALCR CHRNA3 CHRNB4 ESR1 ESR2 GHSR GNRHR GSC1 HSPA8 MALT1 MC1R MC4R NOS1 NOS2 NOS3 OPRK1 OXTR RAMP1 RAMP2 RAMP3 SCN5A SSTR1 SSTR2 SSTR3 SSTR4 SSTR5 dacA dacB dacC folP ftsI mrcA mrcB mrdA rplA rplB rplC rplD rplE rplF rplJ rplK rplL rplM rplN rplO rplP rplQ rplR rplS rplT rplU rplV rplW rplX rplY rpmA rpmB rpmC rpmD rpmE rpmF rpmG rpmH rpmI rpmJ rpsA rpsB rpsC rpsD rpsE rpsF rpsG rpsH rpsI rpsJ rpsK rpsL rpsM rpsN rpsO rpsP rpsQ rpsR rpsS rpsT rpsU ykgM ykgO

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

Predicted protein targets (top 4)

	gene	UniProt	supporting neighbours	confidence
▸	ADORA3	P0DMS8	19/20	0.51

▸	ADORA2A	P29274	19/20	0.51

▸	ADORA1	P30542	18/20	0.51

▸	ADORA2B	P29275	17/20	0.51

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
SCHEMBL7463422	0.98	ADORA3 (0.53)	ADORA3ADORA2AADORA1ADORA2B
SCHEMBL7223373	0.93	ADORA3 (0.44)	ADORA3ADORA2AADORA1ADORA2B
SCHEMBL7455516	0.91	PGK1 (0.46)	ADORA3ADORA2AADORA1ADORA2B
SCHEMBL7454684	0.90	ADORA3 (0.46)	ADORA3ADORA2AADORA1ADORA2B
Formic Acid SCHEMBL7222865	0.89	PGK1 (0.44)	ADORA3ADORA2AADORA1ADORA2B
Formic Acid SCHEMBL7229726	0.88	ADORA3 (0.43)	ADORA3ADORA2AADORA1ADORA2B
SCHEMBL5094362	0.86	ADORA3 (0.54)	ADORA3ADORA2AADORA1ADORA2B
SCHEMBL7455077	0.86	PGK1 (0.57)	ADORA3ADORA2AADORA1ADORA2B
SCHEMBL5089281	0.85	ADORA2A (0.53)	ADORA3ADORA2AADORA1ADORA2B
Hydrochloric Acid SCHEMBL7223291	0.85	PGK1 (0.57)	ADORA3ADORA2AADORA1ADORA2B

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

Patent	Title	Assignee	Published	Priority	Filing	Country	Status
US-6528494-B2	Antiinflammatory agents	COX BRIAN (GB)	2003-03-04	—	—	US	disclosed
EP-0948509-B1	2-(PURIN-9-YL)-TETRAHYDROFURAN-3,4-DIOL DERIVATIVES	GLAXO GROUP LTD (GB)	2002-10-16	—	—	EP	disclosed
US-6426337-B1	ANTIINFLAMMATORY AGENTS	SMITHKLINE BEECHAM CORPORATION	2002-07-30	—	—	US	disclosed