Acetic Acid

SCHEMBL1228481

CC(=O)[O-].CC(=O)[O-].CC(C)(C)c1cc([Si](C)(C)C)cc(C=Nc2ccc(N=Cc3cc([Si](C)(C)C)cc(C(C)(C)C)c3O)cc2)c1O.[Co+2]

nearest known ligand 0.38

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 20)

	gene	UniProt	supporting neighbours	confidence
▸	ALOX5	P09917	4/20	0.38

▸	PTGS2	P35354	4/20	0.38

▸	MEN1	O00255	3/20	0.34

▸	KMT2A	Q03164	3/20	0.34

▸	SMN1; SMN2	Q16637	2/20	0.34

▸	ALDH1A1	P00352	2/20	0.34

▸	ALOX12	P18054	1/20	0.34

▸	KDM4E	B2RXH2	1/20	0.34

▸	USP2	O75604	1/20	0.34

▸	LMNA	P02545	1/20	0.34

▸	CA1	P00915	4/20	0.34

▸	CA2	P00918	4/20	0.34

▸	CA12	O43570	2/20	0.34

▸	CA9	Q16790	2/20	0.34

▸	ACHE	P22303	1/20	0.34

▸	HTT	P42858	2/20	0.33

▸	GALR3	O60755	1/20	0.33

▸	L3MBTL1	Q9Y468	1/20	0.33

▸	FNTA	P49354	1/20	0.33

▸	FNTB	P49356	1/20	0.33

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 SCHEMBL1229242	0.93	ALOX5 (0.37)	ALOX5PTGS2MEN1KMT2ASMN1; SMN2
Acetic Acid SCHEMBL1229458	0.90	ALOX5 (0.41)	ALOX5PTGS2MEN1KMT2ASMN1; SMN2
Acetic Acid SCHEMBL1229533	0.86	SYK (0.40)	ALOX5PTGS2MEN1KMT2ASMN1; SMN2
Acetic Acid SCHEMBL1229743	0.85	ALOX5 (0.35)	ALOX5PTGS2MEN1KMT2ASMN1; SMN2
Acetic Acid SCHEMBL1227899	0.85	ALOX5 (0.36)	ALOX5PTGS2MEN1KMT2ASMN1; SMN2
Acetic Acid SCHEMBL1228527	0.85	ALOX5 (0.36)	ALOX5PTGS2MEN1KMT2ASMN1; SMN2
Acetic Acid SCHEMBL1229927	0.84	CA1 (0.36)	ALOX5PTGS2MEN1KMT2ASMN1; SMN2
Acetic Acid SCHEMBL1229795	0.83	ALOX5 (0.53)	ALOX5PTGS2MEN1KMT2ASMN1; SMN2
Acetic Acid SCHEMBL1227955	0.83	CA2 (0.45)	ALOX5PTGS2MEN1KMT2ASMN1; SMN2
Acetic Acid SCHEMBL1228709	0.83	CA2 (0.36)	MEN1KMT2AALDH1A1KDM4ELMNA

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-20110040070-A1	ISOTACTIC POLY(ALKYLENE OXIDE) AND PRODUCTION PROCESS THEREOF	SUMITOMO CHEMICAL COMPANY, LIMITED (JP)	2011-02-17	—	—	US	disclosed