Acetic Acid

SCHEMBL9639860

C1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c2-c2ccccc2)C=C1.C1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c2-c2ccccc2)C=C1.C1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c2-c2ccccc2)C=C1.CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Mn+3]

nearest known ligand 0.61

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 7)

	gene	UniProt	supporting neighbours	confidence
▸	TOP1	P11387	4/20	0.61

▸	CYCS	P99999	4/20	0.60

▸	ENPP2	Q13822	1/20	0.55

▸	TERT	O14746	5/20	0.51

▸	ABCG2	Q9UNQ0	1/20	0.51

▸	STAT3	P40763	1/20	0.50

▸	STAT1	P42224	1/20	0.50

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
Acetic Acid SCHEMBL30423783	1.00	TOP1 (0.61)	TOP1CYCSENPP2TERTABCG2
Acetic Acid SCHEMBL9850523	0.97	TOP1 (0.61)	TOP1CYCSENPP2TERTABCG2
Acetic Acid SCHEMBL9639956	0.92	TOP1 (0.67)	TOP1CYCSENPP2TERTABCG2
SCHEMBL30363117	0.87	TOP1 (0.62)	TOP1CYCSENPP2TERTSTAT3
SCHEMBL10471408	0.86	TOP1 (0.58)	TOP1CYCSENPP2TERTABCG2
Hydrochloric Acid SCHEMBL30306704	0.85	TOP1 (0.60)	TOP1CYCSENPP2TERTSTAT3
Hydrochloric Acid SCHEMBL599425	0.85	TOP1 (0.60)	TOP1CYCSENPP2TERTSTAT3
SCHEMBL16552331	0.85	TOP1 (0.71)	TOP1CYCSENPP2TERTABCG2
SCHEMBL30136	0.85	TOP1 (0.64)	TOP1CYCSENPP2TERTSTAT3
SCHEMBL29405434	0.85	TOP1 (0.64)	TOP1CYCSENPP2TERTSTAT3

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

Patent	Title	Assignee	Published	Priority	Filing	Country	Status
EP-0308101-B1	PREPARATION OF TERTIARY BUTYL ALCOHOL	TEXACO DEVELOPMENT CORPORATION (US)	1992-07-22	—	—	EP	disclosed
EP-0426290-A2	Process for the production of detergent range alcohols and ketones	TEXACO CHEMICAL COMPANY (US)	1991-05-08	—	—	EP	disclosed
US-4978799-A	REACTING ALKANE WITH HYDROPEROXIDE	TEXACO CHEMICAL COMPANY (US)	1990-12-18	—	—	US	disclosed
US-4922034-A	Catalyzed conversion of tertiary butyl hydroperoxide to tertiary butyl alcohol	TEXACO INC. (US)	1990-05-01	—	—	US	disclosed
EP-0308101-A1	Preparation of tertiary butyl alcohol	TEXACO DEVELOPMENT CORPORATION (US)	1989-03-22	—	—	EP	disclosed