Acetic Acid

SCHEMBL1229249

CC(=O)[O-].CC(=O)[O-].CCC(C)c1cc(C=NCCN=Cc2cc(C(C)CC)cc(C(C)CC)c2O)c(O)c(C(C)CC)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 7)

	gene	UniProt	supporting neighbours	confidence
▸	KDM4E	B2RXH2	1/20	0.37

▸	HDAC4	P56524	1/20	0.31

▸	HDAC2	Q92769	1/20	0.31

▸	HDAC8	Q9BY41	1/20	0.31

▸	TDP1	Q9NUW8	1/20	0.31

▸	CYP2C9	P11712	1/20	0.30

▸	CA12	O43570	1/20	0.30

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 SCHEMBL1230116	0.95	KDM4E (0.36)	KDM4ECA12
Acetic Acid SCHEMBL1229506	0.94	KDM4E (0.39)	KDM4EHDAC4HDAC2HDAC8
Acetic Acid SCHEMBL1229954	0.93	KDM4E (0.37)	KDM4EHDAC4HDAC2HDAC8TDP1
Acetic Acid SCHEMBL1228444	0.89	KDM4E (0.38)	KDM4ECA12
Acetic Acid SCHEMBL1228879	0.88	KDM4E (0.37)	KDM4EHDAC4HDAC2HDAC8CYP2C9
Acetic Acid SCHEMBL1227733	0.88	KDM4E (0.37)	KDM4EHDAC4HDAC2HDAC8CYP2C9
Acetic Acid SCHEMBL1228511	0.86	CYP2C9 (0.40)	KDM4EHDAC4HDAC2HDAC8TDP1
Acetic Acid SCHEMBL1228355	0.86	KDM4E (0.39)	KDM4EHDAC4HDAC2HDAC8
Acetic Acid SCHEMBL1229975	0.84	TSHR (0.39)	KDM4EHDAC4HDAC2HDAC8TDP1
Acetic Acid SCHEMBL1228448	0.84	ERN1 (0.38)	KDM4E

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