Acetic Acid

SCHEMBL2037978

CC(=O)O.CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O.N

nearest known ligand 0.63

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 8)

	gene	UniProt	supporting neighbours	confidence
▸	NMUR2	Q9GZQ4	5/20	0.63

▸	NMUR1	Q9HB89	5/20	0.63

▸	F2	P00734	4/20	0.62

▸	NPY1R	P25929	5/20	0.59

▸	NPY2R	P49146	5/20	0.59

▸	NPY4R	P50391	5/20	0.59

▸	NPY5R	Q15761	5/20	0.59

▸	OPRD1	P41143	1/20	0.58

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
SCHEMBL29389211	0.99	NMUR2 (0.64)	NMUR2NMUR1F2NPY1RNPY2R
SCHEMBL25739	0.99	NMUR2 (0.64)	NMUR2NMUR1F2NPY1RNPY2R
SCHEMBL23278082	0.99	NMUR2 (0.64)	NMUR2NMUR1F2NPY1RNPY2R
SCHEMBL28366588	0.98	NMUR2 (0.65)	NMUR2NMUR1F2NPY1RNPY2R
SCHEMBL30753221	0.98	NMUR2 (0.61)	NMUR2NMUR1F2NPY1RNPY2R
SCHEMBL23630197	0.97	NMUR2 (0.62)	NMUR2NMUR1F2NPY1RNPY2R
Trifluoroacetic Acid SCHEMBL4139781	0.97	NMUR2 (0.61)	NMUR2NMUR1F2NPY1RNPY2R
Trifluoroacetic Acid SCHEMBL2034151	0.97	NMUR2 (0.61)	NMUR2NMUR1F2NPY1RNPY2R
Trifluoroacetic Acid SCHEMBL29454826	0.97	NMUR2 (0.61)	NMUR2NMUR1F2NPY1RNPY2R
Trifluoroacetic Acid SCHEMBL16029740	0.96	NMUR2 (0.61)	NMUR2NMUR1F2NPY1RNPY2R

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
WO-2011071799-A2	PURIFICATION OF BIVALIRUDIN	DR. REDDY'S LABORATORIES LTD. (IN)	2011-06-16	—	—	WO	disclosed