Acetic Acid

SCHEMBL29538014

CC(=O)[O-].CC(=O)[O-].COc1c(C(C)(C)C)cc(P(c2cc(C(C)(C)C)c(OC)c(C(C)(C)C)c2)c2ccc3c(c2-c2c(P(c4cc(C(C)(C)C)c(OC)c(C(C)(C)C)c4)c4cc(C(C)(C)C)c(OC)c(C(C)(C)C)c4)ccc4c2OCO4)OCO3)cc1C(C)(C)C.[Ru+2]

nearest known ligand 0.34

Full drug profile on Sugi Atlas →

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
▸	TARBP2	Q15633	1/20	0.34

▸	CYP19A1	P11511	1/20	0.34

▸	NQO2	P16083	1/20	0.34

▸	LMNA	P02545	3/20	0.33

▸	HTT	P42858	2/20	0.33

▸	MAPT	P10636	2/20	0.33

▸	HSP90AA1	P07900	1/20	0.33

▸	RECQL	P46063	1/20	0.33

▸	ALDH1A1	P00352	2/20	0.32

▸	KDM4E	B2RXH2	1/20	0.32

▸	L3MBTL1	Q9Y468	1/20	0.32

▸	NQO1	P15559	2/20	0.32

▸	PREP	P48147	1/20	0.32

▸	TNFRSF1A	P19438	2/20	0.32

▸	POLB	P06746	1/20	0.32

▸	NPC1	O15118	1/20	0.31

▸	RAB9A	P51151	1/20	0.31

▸	MAPK1	P28482	1/20	0.31

▸	CDK2	P24941	1/20	0.31

▸	CYP3A4	P08684	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
SCHEMBL28341	0.92	CYP19A1 (0.36)	TARBP2CYP19A1NQO2LMNAHTT
SCHEMBL29565868	0.92	CYP19A1 (0.36)	TARBP2CYP19A1NQO2LMNAHTT
SCHEMBL29424759	0.92	CYP19A1 (0.36)	TARBP2CYP19A1NQO2LMNAHTT
SCHEMBL30393960	0.91	CYP19A1 (0.35)	TARBP2CYP19A1NQO2LMNAHTT
SCHEMBL25448348	0.88	CYP19A1 (0.33)	CYP19A1NQO2LMNAKDM4ENQO1
SCHEMBL18810594	0.86	POLB (0.33)	TARBP2CYP19A1NQO2LMNAKDM4E
SCHEMBL431846	0.83	KDM4E (0.32)	TARBP2CYP19A1NQO2LMNAKDM4E
SCHEMBL1144617	0.81	CYP19A1 (0.33)	CYP19A1NQO2
SCHEMBL18187041	0.81	—	—
SCHEMBL5896988	0.77	NQO2 (0.38)	TARBP2CYP19A1NQO2LMNAKDM4E

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 8 patents. claimed = in the patent's claims; disclosed = body only.

Patent	Title	Assignee	Published	Priority	Filing	Country	Status
CN-118834155-A	Preparation method of apremilast	江苏知原药业股份有限公司	2024-10-25	—	—	CN	claimed
CN-114349648-B	Preparation method of chiral amine compound	深圳先进技术研究院	2024-08-09	—	—	CN	claimed
WO-2023109213-A1	METHOD FOR PREPARING CHIRAL AMINE COMPOUND	深圳先进技术研究院	2023-06-22	—	—	WO	claimed
CN-114349648-A	Preparation method of chiral amine compound	深圳先进技术研究院	2022-04-15	—	—	CN	claimed
CN-118834155-A	Preparation method of apremilast	江苏知原药业股份有限公司	2024-10-25	—	—	CN	disclosed
CN-114349648-B	Preparation method of chiral amine compound	深圳先进技术研究院	2024-08-09	—	—	CN	disclosed
WO-2023109213-A1	METHOD FOR PREPARING CHIRAL AMINE COMPOUND	深圳先进技术研究院	2023-06-22	—	—	WO	disclosed
CN-114349648-A	Preparation method of chiral amine compound	深圳先进技术研究院	2022-04-15	—	—	CN	disclosed