Acetic Acid

SCHEMBL8767335

CC(=O)O.CCCCCCCCCCOC(=O)Cc1cc(C)c(O)c(C(C)(C)C)c1.Cc1cc(CC(=O)OCCCCCCCC(C)C)cc(C(C)(C)C)c1O

nearest known ligand 0.42

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 13)

	gene	UniProt	supporting neighbours	confidence
▸	ESR1 known ✓	P03372	5/20	0.42

▸	AKR1C4	P17516	1/20	0.36

▸	AKR1C3	P42330	1/20	0.36

▸	AKR1C2	P52895	1/20	0.36

▸	AKR1C1	Q04828	1/20	0.36

▸	KDM4E	B2RXH2	1/20	0.35

▸	ALDH1A1	P00352	1/20	0.35

▸	HPGD	P15428	1/20	0.35

▸	HSD17B10	Q99714	1/20	0.35

▸	CYP19A1	P11511	1/20	0.35

▸	NAAA	Q02083	1/20	0.34

▸	THRA	P10827	1/20	0.34

▸	THRB	P10828	1/20	0.34

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
SCHEMBL283747	0.93	CYP19A1 (0.40)	ESR1CYP19A1
SCHEMBL283759	0.93	CYP19A1 (0.40)	ESR1CYP19A1
SCHEMBL284351	0.93	CYP19A1 (0.40)	ESR1CYP19A1
SCHEMBL284582	0.93	CYP19A1 (0.40)	ESR1CYP19A1
SCHEMBL283906	0.92	CYP19A1 (0.40)	ESR1ALDH1A1CYP19A1
SCHEMBL284402	0.89	ESR1 (0.51)	ESR1AKR1C4AKR1C3AKR1C2AKR1C1
SCHEMBL284042	0.89	ESR1 (0.51)	ESR1AKR1C4AKR1C3AKR1C2AKR1C1
SCHEMBL284341	0.89	ESR1 (0.51)	ESR1AKR1C4AKR1C3AKR1C2AKR1C1
SCHEMBL284588	0.89	ESR1 (0.51)	ESR1AKR1C4AKR1C3AKR1C2AKR1C1
SCHEMBL283613	0.89	ESR1 (0.51)	ESR1AKR1C4AKR1C3AKR1C2AKR1C1

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
EP-0781834-A2	Lubricating oil composition	NIPPON OIL CO. LTD. (JP)	1997-07-02	—	—	EP	disclosed