Acetic Acid

SCHEMBL1229486

CC(=O)[O-].CC(=O)[O-].CC(C)(C)Cc1cc(C=NC2CCC(N=Cc3cc(CC(C)(C)C)cc(C(C)(C)C)c3O)C2)c(O)c(C(C)(C)C)c1.[Co+2]

nearest known ligand 0.39

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
▸	ALDH1A1	P00352	5/20	0.39

▸	MEN1	O00255	5/20	0.39

▸	KMT2A	Q03164	5/20	0.39

▸	TSHR	P16473	3/20	0.39

▸	CYP1A2	P05177	2/20	0.39

▸	CYP3A4	P08684	2/20	0.39

▸	MAPK1	P28482	2/20	0.39

▸	BLM	P54132	2/20	0.39

▸	ATM	Q13315	2/20	0.39

▸	HIF1A	Q16665	2/20	0.39

▸	NPSR1	Q6W5P4	2/20	0.39

▸	USP2	O75604	2/20	0.39

▸	CYP2D6	P10635	1/20	0.39

▸	MAPT	P10636	1/20	0.39

▸	LMNA	P02545	3/20	0.35

▸	GMNN	O75496	1/20	0.35

▸	GABBR2	O75899	1/20	0.35

▸	TP53	P04637	1/20	0.35

▸	CYP2C9	P11712	1/20	0.35

▸	ALOX15	P16050	1/20	0.35

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 SCHEMBL1227883	0.96	ALDH1A1 (0.37)	ALDH1A1MEN1KMT2ATSHRCYP1A2
Acetic Acid SCHEMBL1229398	0.95	ALDH1A1 (0.40)	ALDH1A1MEN1KMT2ATSHRCYP1A2
Acetic Acid SCHEMBL1229545	0.90	HSPA5 (0.40)	ALDH1A1MEN1KMT2ATSHRCYP1A2
Acetic Acid SCHEMBL1229388	0.88	ALDH1A1 (0.38)	ALDH1A1MEN1KMT2ATSHRCYP1A2
Acetic Acid SCHEMBL1229882	0.88	ALDH1A1 (0.38)	ALDH1A1MEN1KMT2ATSHRCYP1A2
Acetic Acid SCHEMBL1229823	0.88	GAA (0.38)	ALDH1A1MEN1KMT2ATSHRCYP1A2
Acetic Acid SCHEMBL1228115	0.88	ERN1 (0.34)	ERN1
Acetic Acid SCHEMBL1229440	0.88	ERN1 (0.34)	ERN1
Acetic Acid SCHEMBL1227932	0.87	HMGCR (0.35)	ALDH1A1MEN1KMT2ATSHRCYP1A2
Acetic Acid SCHEMBL1228739	0.87	ERN1 (0.34)	ALDH1A1TSHRMAPK1ALOX15ERN1

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