Acetic Acid

SCHEMBL6474725

CC(=O)O.N=C(N)c1ccc(CN2C(=O)COc3cc(NC(=O)C(Cc4ccccc4)C(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc32)cc1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

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 6)

	gene	UniProt	supporting neighbours	confidence
▸	ITGB3	P05106	14/20	1.00

▸	ITGA2B	P08514	14/20	1.00

▸	F2	P00734	4/20	0.50

▸	F10	P00742	3/20	0.50

▸	PRSS1	P07477	2/20	0.42

▸	TMPRSS15	P98073	2/20	0.42

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
SCHEMBL6471849	0.98	ITGB3 (1.00)	ITGB3ITGA2BF2F10PRSS1
SCHEMBL6474734	0.92	ITGB3 (0.85)	ITGB3ITGA2BF2F10
SCHEMBL6471688	0.90	ITGB3 (0.86)	ITGB3ITGA2BF2F10
SCHEMBL6471695	0.90	ITGB3 (0.86)	ITGB3ITGA2BF2F10
Acetic Acid SCHEMBL6473904	0.86	ITGB3 (0.76)	ITGB3ITGA2BF10PRSS1TMPRSS15
SCHEMBL6471424	0.86	ITGB3 (0.79)	ITGB3ITGA2BF2F10
SCHEMBL22729291	0.84	ITGB3 (1.00)	ITGB3ITGA2BF2F10
Acetic Acid SCHEMBL6474255	0.82	ITGB3 (1.00)	ITGB3ITGA2BF2F10
SCHEMBL6471726	0.82	ITGB3 (0.72)	ITGB3ITGA2B
SCHEMBL6475730	0.81	ITGB3 (1.00)	ITGB3ITGA2BF2F10

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
WO-2005051934-A1	ANTITHROMBOTIC COMPOUNDS WITH DUAL FUNCTION	UNIVERSITY OF LJUBLJANA (SI)	2005-06-09	—	—	WO	disclosed