Acetic Acid

SCHEMBL179930

CC(=O)O.CC(C)(C)OC(NC(=O)CC[C@H](N)C(=O)O)C(=O)N(C(=O)OCc1ccccc1)[C@@H](CCCNC(=N)N)C(=O)Nc1ccc([N+](=O)[O-])cc1

nearest known ligand 0.36

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 9)

	gene	UniProt	supporting neighbours	confidence
▸	SSTR3 known ✓	P32745	1/20	0.33

▸	LTA4H	P09960	8/20	0.36

▸	ACHE	P22303	1/20	0.32

▸	ALDH1A1	P00352	1/20	0.32

▸	PPIA	P62937	1/20	0.32

▸	TGM2	P21980	1/20	0.32

▸	DPP8	Q6V1X1	1/20	0.32

▸	DPP9	Q86TI2	1/20	0.32

▸	SIRT1	Q96EB6	1/20	0.31

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
Hydrochloric Acid SCHEMBL10946501	0.84	ALDH1A1 (0.41)	LTA4HSSTR3ACHEALDH1A1PPIA
SCHEMBL5052608	0.83	KMT2A (0.41)	LTA4HSSTR3ACHEALDH1A1PPIA
SCHEMBL2007479	0.82	PPIA (0.43)	SSTR3ACHEALDH1A1PPIATGM2
SCHEMBL8025965	0.79	TGM2 (0.46)	SSTR3TGM2SIRT1
Acetic Acid SCHEMBL9450665	0.78	ALDH1A1 (0.36)	LTA4HSSTR3ACHEALDH1A1PPIA
SCHEMBL8995288	0.78	SSTR3 (0.46)	SSTR3
Hydrochloric Acid SCHEMBL7768946	0.78	DPP8 (0.38)	LTA4HSSTR3ACHEALDH1A1PPIA
SCHEMBL8006884	0.77	ALDH1A1 (0.37)	LTA4HSSTR3ACHEALDH1A1PPIA
SCHEMBL11016662	0.76	PPIA (0.42)	SSTR3ACHEALDH1A1PPIATGM2
SCHEMBL5052635	0.76	PPIA (0.42)	SSTR3ACHEALDH1A1PPIATGM2

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

Patent	Title	Assignee	Published	Priority	Filing	Country	Status
EP-2402437-A2	Protease screening methods and proteases identified thereby	Catalyst Biosciences, Inc. (US)	2012-01-04	—	—	EP	disclosed
EP-2402438-A2	Protease screening methods and proteases identified thereby	Catalyst Biosciences, Inc. (US)	2012-01-04	—	—	EP	disclosed
EP-2046951-B1	PROTEASE SCREENING METHODS AND PROTEASES IDENTIFIED THERERBY	CATALYST BIOSCIENCES INC (US)	2011-10-26	—	—	EP	disclosed