Acetic Acid

SCHEMBL7939597

CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].O=S(=O)([O-])c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.O=S(=O)([O-])c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.O=S(=O)([O-])c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3]

nearest known ligand 0.64

Full drug profile on Sugi Atlas →

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
▸	ENPP2	Q13822	1/20	0.64

▸	TERT	O14746	5/20	0.62

▸	TOP1	P11387	4/20	0.56

▸	CYCS	P99999	4/20	0.55

▸	ABCG2	Q9UNQ0	1/20	0.50

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
SCHEMBL5051415	0.92	ENPP2 (0.70)	ENPP2TERTTOP1CYCSABCG2
Zinc Ion SCHEMBL11569891	0.89	ENPP2 (0.70)	ENPP2TERTTOP1CYCSABCG2
SCHEMBL8994427	0.89	ENPP2 (0.70)	ENPP2TERTTOP1CYCSABCG2
SCHEMBL2334489	0.89	ENPP2 (0.70)	ENPP2TERTTOP1CYCSABCG2
SCHEMBL9267975	0.89	TERT (0.71)	ENPP2TERTTOP1CYCSABCG2
SCHEMBL23706379	0.89	ENPP2 (0.70)	ENPP2TERTTOP1CYCSABCG2
SCHEMBL498417	0.89	ENPP2 (0.70)	ENPP2TERTTOP1CYCSABCG2
SCHEMBL2334465	0.89	ENPP2 (0.70)	ENPP2TERTTOP1CYCSABCG2
SCHEMBL6139711	0.89	ENPP2 (0.70)	ENPP2TERTTOP1CYCSABCG2
Zinc Ion SCHEMBL31042928	0.89	ENPP2 (0.70)	ENPP2TERTTOP1CYCSABCG2

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-6245758-B1	ADMINISTERING MANGANESE, VANADIUM, NICKEL OR IRON COMPLEX; ANTICARCINOGENIC AND ANTIINFLAMMATORY AGENTS; MULTIPLE SCLEROSIS, PARKINSON*S DISEASE	ACTIVBIOTICS, INC	2001-06-12	—	—	US	disclosed
EP-0758892-A1	METHODS OF USE FOR PEROXYNITRITE DECOMPOSITION CATALYSTS, PHARMACEUTICAL COMPOSITIONS THEREFOR	MONSANTO COMPANY (US)	1997-02-26	—	—	EP	disclosed
WO-1995031197-A1	METHODS OF USE FOR PEROXYNITRITE DECOMPOSITION CATALYSTS, PHARMACEUTICAL COMPOSITIONS THEREFOR	MONSANTO COMPANY (US)	1995-11-23	—	—	WO	disclosed