Acetic Acid

SCHEMBL3281925

CC(=O)O.N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1

nearest known ligand 0.48

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 9)

	gene	UniProt	supporting neighbours	confidence
▸	OPRK1 known ✓	P41145	9/20	0.47

▸	SSTR3 known ✓	P32745	1/20	0.46

▸	FKBP4	Q02790	1/20	0.48

▸	OPRM1	P35372	9/20	0.47

▸	TACR1	P25103	1/20	0.47

▸	MMP3	P08254	4/20	0.46

▸	MMP2	P08253	1/20	0.46

▸	MMP1	P03956	1/20	0.45

▸	OPRD1	P41143	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
SCHEMBL5704652	0.98	FKBP4 (0.48)	FKBP4OPRM1OPRK1TACR1SSTR3
Hydrochloric Acid SCHEMBL7752557	0.97	FKBP4 (0.48)	FKBP4OPRM1OPRK1TACR1SSTR3
4-Nitroaniline SCHEMBL27635238	0.91	OPRM1 (0.46)	OPRM1OPRK1OPRD1
SCHEMBL27635235	0.90	OPRM1 (0.46)	FKBP4OPRM1OPRK1TACR1OPRD1
SCHEMBL7586649	0.88	OPRM1 (0.47)	FKBP4OPRM1OPRK1TACR1OPRD1
SCHEMBL30561151	0.88	OPRM1 (0.47)	FKBP4OPRM1OPRK1TACR1OPRD1
SCHEMBL29442961	0.86	OPRM1 (0.45)	FKBP4OPRM1OPRK1TACR1OPRD1
Hydrochloric Acid SCHEMBL29793967	0.85	OPRM1 (0.45)	FKBP4OPRM1OPRK1TACR1OPRD1
Acetic Acid SCHEMBL7018491	0.85	TACR1 (0.43)	FKBP4OPRM1OPRK1TACR1SSTR3
SCHEMBL11600367	0.85	F2 (0.51)	OPRM1OPRK1OPRD1

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-7700732-B2	Prekallikrein depleted plasma derived albumin fraction	OCTAPHARMA AG (CH)	2010-04-20	—	—	US	disclosed
US-20060100419-A1	Prekallikrein depleted plasma derived albumin fraction	OCTAPHARMA AG	2006-05-11	—	—	US	disclosed
EP-1565207-B1	PREKALLIKREIN DEPLETED PLASMA DERIVED ALBUMIN FRACTION	OCTAPHARMA AG (CH)	2006-04-12	—	—	EP	disclosed