Acetic Acid

SCHEMBL8128145

CC(=O)O.COc1cc([C@@H](Nc2ccc(C(=N)N)cc2)C(=O)N[C@H](C(=O)O)c2ccccc2)c(NC(=O)Cc2ccccc2)cc1OCc1ccccc1

nearest known ligand 0.76

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 11)

	gene	UniProt	supporting neighbours	confidence
▸	F7	P08709	17/20	0.76

▸	F2	P00734	13/20	0.76

▸	PRSS1	P07477	12/20	0.76

▸	F10	P00742	12/20	0.76

▸	F3	P13726	5/20	0.60

▸	PRSS2	P07478	3/20	0.60

▸	PRSS3	P35030	3/20	0.60

▸	MRGPRX1	Q96LB2	1/20	0.44

▸	MEN1	O00255	2/20	0.40

▸	KMT2A	Q03164	2/20	0.40

▸	KDM4E	B2RXH2	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
Acetic Acid SCHEMBL8122925	1.00	F7 (0.76)	F7F2PRSS1F10F3
SCHEMBL7148242	0.98	F7 (0.78)	F7F2PRSS1F10F3
SCHEMBL7149324	0.98	F7 (0.78)	F7F2PRSS1F10F3
Acetic Acid SCHEMBL8113630	0.93	F7 (0.75)	F7F2PRSS1F10F3
Acetic Acid SCHEMBL8120262	0.93	F7 (0.75)	F7F2PRSS1F10F3
SCHEMBL8126867	0.93	F7 (0.76)	F7F2PRSS1F10F3
SCHEMBL7146024	0.93	F7 (0.76)	F7F2PRSS1F10F3
SCHEMBL5882973	0.91	F7 (0.67)	F7F2PRSS1F10F3
Acetic Acid SCHEMBL8127343	0.89	F7 (0.69)	F7F2PRSS1F10F3
SCHEMBL7169846	0.88	F2 (0.73)	F7F2PRSS1F10F3

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
US-6140353-A	USED AS MEDICAMENTS FOR THE TREATMENT AND/OR PREVENTION OF THROMBOSES, APOPLEXY, CARDIAC INFARCTION, INFLAMMATION AND ARTERIOSCLEROSIS OR AS ANTITUMOR AGENTS	HOFFMANN-LA ROCHE INC. (US)	2000-10-31	—	—	US	disclosed