Acetic Acid

SCHEMBL29378226

CC(=O)O.CCCCCCCCCCCCCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C)C(C)C)[C@@H](C)O

nearest known ligand 0.66

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
▸	CALCR known ✓	P30988	4/20	0.65

▸	NMBR	P28336	1/20	0.66

▸	GRPR	P30550	1/20	0.66

▸	GLP1R	P43220	13/20	0.64

▸	GCGR	P47871	4/20	0.64

▸	CCKBR	P32239	2/20	0.63

▸	CALCA	P06881	1/20	0.61

▸	GIPR	P48546	7/20	0.61

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
SCHEMBL29020839	0.99	NMBR (0.67)	NMBRGRPRCALCRGLP1RGCGR
SCHEMBL20534072	0.99	NMBR (0.67)	NMBRGRPRCALCRGLP1RGCGR
SCHEMBL25311922	0.99	NMBR (0.65)	NMBRGRPRCALCRGLP1RGCGR
SCHEMBL31359434	0.95	CALCR (0.71)	NMBRGRPRCALCRGLP1RGCGR
SCHEMBL29587876	0.94	CALCR (0.65)	NMBRGRPRCALCRGLP1RGCGR
SCHEMBL29588042	0.94	CALCR (0.65)	NMBRGRPRCALCRGLP1RGCGR
SCHEMBL29588160	0.94	CALCR (0.66)	NMBRGRPRCALCRGLP1RGCGR
SCHEMBL20534064	0.93	CXCR4 (0.69)	GLP1RGCGRCALCAGIPR
SCHEMBL29020816	0.93	CXCR4 (0.69)	GLP1RGCGRCALCAGIPR
SCHEMBL29588702	0.93	CALCR (0.64)	NMBRGRPRCALCRGLP1RGCGR

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

Patent	Title	Assignee	Published	Priority	Filing	Country	Status
EP-3204030-B1	COMBINATION THERAPY OF HBV AND HDV INFECTION	MYR GMBH (DE)	2022-04-27	—	—	EP	claimed
EP-4098273-A1	COMBINATION THERAPY OF HBV AND HDV INFECTION	Myr GmbH (DE)	2022-12-07	—	—	EP	disclosed
EP-3204030-B1	COMBINATION THERAPY OF HBV AND HDV INFECTION	MYR GMBH (DE)	2022-04-27	—	—	EP	disclosed
US-20220040178-A1	COMBINATION THERAPY OF HBV AND HDV INFECTION	MYR GMBH (DE)	2022-02-10	—	—	US	disclosed