Acetic Acid

SCHEMBL10702036

CC(=O)O.CC(C)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O)N(C(=O)[C@@H](C)N)c1cccc2ccccc12

nearest known ligand 0.44

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 5)

	gene	UniProt	supporting neighbours	confidence
▸	OPRK1 known ✓	P41145	11/20	0.44

▸	OPRM1	P35372	11/20	0.44

▸	NMUR2	Q9GZQ4	5/20	0.44

▸	NMUR1	Q9HB89	5/20	0.44

▸	ABCB11	O95342	1/20	0.40

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
SCHEMBL9645050	0.77	NMUR2 (0.47)	OPRM1OPRK1NMUR2NMUR1
Hydrochloric Acid SCHEMBL11665303	0.76	NMUR2 (0.58)	OPRM1OPRK1NMUR2NMUR1
SCHEMBL10701549	0.74	NMUR2 (0.53)	OPRM1OPRK1NMUR2NMUR1ABCB11
SCHEMBL10774369	0.73	NMUR2 (0.58)	OPRM1OPRK1NMUR2NMUR1ABCB11
Acetic Acid SCHEMBL1307421	0.73	OPRM1 (0.44)	OPRM1OPRK1NMUR2NMUR1
Acetic Acid SCHEMBL2268904	0.73	OPRM1 (0.44)	OPRM1OPRK1NMUR2NMUR1
Acetic Acid SCHEMBL30440885	0.72	OPRM1 (0.48)	OPRM1OPRK1NMUR2NMUR1ABCB11
Hydrochloric Acid SCHEMBL11644061	0.72	OPRK1 (0.56)	OPRM1OPRK1NMUR2NMUR1
SCHEMBL30689268	0.72	OPRK1 (0.58)	OPRM1OPRK1NMUR2NMUR1
SCHEMBL29421084	0.71	OPRM1 (0.52)	OPRM1OPRK1NMUR2NMUR1

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
EP-0293632-A1	Delivery systems for the controlled administration of LHRH analogs	SYNTEX (U.S.A.) INC. (US)	1988-12-07	—	—	EP	disclosed