Acetic Acid

SCHEMBL1228705

CC(=O)[O-].CC(=O)[O-].CC(C)c1cc(C(F)(F)F)cc(C=NC2CCC(N=Cc3cc(C(F)(F)F)cc(C(C)C)c3O)C2)c1O.[Co+2]

nearest known ligand 0.34

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 9)

	gene	UniProt	supporting neighbours	confidence
▸	ERN1	O75460	1/20	0.34

▸	KDM4E	B2RXH2	2/20	0.32

▸	GLRA1	P23415	1/20	0.31

▸	MEN1	O00255	1/20	0.31

▸	USP2	O75604	1/20	0.31

▸	ALDH1A1	P00352	1/20	0.31

▸	LMNA	P02545	1/20	0.31

▸	KMT2A	Q03164	1/20	0.31

▸	SMN1; SMN2	Q16637	1/20	0.31

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 SCHEMBL1229168	0.96	ERN1 (0.31)	ERN1KDM4EGLRA1MEN1USP2
Acetic Acid SCHEMBL1227906	0.95	ERN1 (0.38)	ERN1KDM4EGLRA1MEN1USP2
Acetic Acid SCHEMBL1229150	0.88	L3MBTL1 (0.35)	KDM4EGLRA1MEN1USP2ALDH1A1
Acetic Acid SCHEMBL1229275	0.88	L3MBTL1 (0.33)	KDM4EGLRA1MEN1USP2ALDH1A1
Acetic Acid SCHEMBL1228275	0.86	ERN1 (0.36)	ERN1KDM4EMEN1USP2ALDH1A1
Acetic Acid SCHEMBL1228628	0.86	ALDH1A1 (0.40)	ERN1KDM4EMEN1USP2ALDH1A1
Acetic Acid SCHEMBL1229423	0.85	ERN1 (0.36)	ERN1KDM4EMEN1USP2ALDH1A1
Acetic Acid SCHEMBL1228901	0.85	ALDH1A1 (0.43)	ERN1KDM4EGLRA1MEN1USP2
Acetic Acid SCHEMBL1227517	0.84	ERN1 (0.36)	ERN1KDM4EGLRA1MEN1ALDH1A1
Acetic Acid SCHEMBL1229850	0.84	KDM4E (0.45)	ERN1KDM4EGLRA1MEN1ALDH1A1

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