Acetic Acid

SCHEMBL29811007

CC(=O)O.CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)CCC(=O)O

nearest known ligand 0.64

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 19)

	gene	UniProt	supporting neighbours	confidence
▸	GNRHR known ✓	P30968	2/20	0.59

▸	MC4R known ✓	P32245	3/20	0.56

▸	MC1R known ✓	Q01726	2/20	0.56

▸	C5AR1	P21730	2/20	0.64

▸	ABCC2	Q92887	1/20	0.61

▸	CTSL	P07711	3/20	0.57

▸	CTSS	P25774	3/20	0.57

▸	CTSK	P43235	3/20	0.57

▸	CTSH	P09668	1/20	0.57

▸	MC5R	P33032	2/20	0.56

▸	MC3R	P41968	2/20	0.56

▸	KISS1R	Q969F8	1/20	0.56

▸	CXCR4	P61073	3/20	0.56

▸	CXCL8	P10145	1/20	0.55

▸	PTGS1	P23219	1/20	0.54

▸	NPY1R	P25929	1/20	0.54

▸	NPY2R	P49146	1/20	0.54

▸	NPY4R	P50391	1/20	0.54

▸	NPY5R	Q15761	1/20	0.54

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
SCHEMBL11033870	0.99	C5AR1 (0.65)	C5AR1ABCC2GNRHRCTSLCTSS
Acetic Acid SCHEMBL29810985	0.97	C5AR1 (0.64)	C5AR1ABCC2GNRHRCTSLCTSS
SCHEMBL29459900	0.96	C5AR1 (0.65)	C5AR1ABCC2GNRHRCTSLCTSS
SCHEMBL29520158	0.96	C5AR1 (0.61)	C5AR1ABCC2GNRHRCTSLCTSS
SCHEMBL30271248	0.95	C5AR1 (0.64)	C5AR1ABCC2GNRHRCTSLCTSS
SCHEMBL29942618	0.95	C5AR1 (0.64)	C5AR1ABCC2GNRHRCTSLCTSS
SCHEMBL29391110	0.94	C5AR1 (0.64)	C5AR1ABCC2GNRHRCTSLCTSS
SCHEMBL29425254	0.93	C5AR1 (0.69)	C5AR1ABCC2GNRHRMC4RMC5R
SCHEMBL29754493	0.93	C5AR1 (0.68)	C5AR1GNRHRCTSLCTSSCTSK
SCHEMBL29391299	0.92	C5AR1 (0.68)	C5AR1GNRHRCTSLCTSSCTSK

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-3639856-B1	LONG-ACTING PALMITIC ACID-CONJUGATED GNRH DERIVATIVE AND PHARMACEUTICAL COMPOSITION CONTAINING SAME	NOVEL PHARMA INC (KR)	2022-08-03	—	—	EP	disclosed