Acetic Acid

SCHEMBL8010204

CC(=O)[O-].CC(=O)[O-].CCC(O)P(C(O)CC)C(O)CC.CCC(O)P(C(O)CC)C(O)CC.CCC(O)P(C(O)CC)C(O)CC.CCC(O)P(C(O)CC)C(O)CC.[Pd+2]

nearest known ligand 0.40

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 15)

	gene	UniProt	supporting neighbours	confidence
▸	CA1	P00915	2/20	0.40

▸	TSHR	P16473	3/20	0.32

▸	CYP3A4	P08684	2/20	0.32

▸	NFKB1	P19838	2/20	0.32

▸	NPSR1	Q6W5P4	2/20	0.32

▸	CA2	P00918	1/20	0.31

▸	FFAR3	O14843	1/20	0.31

▸	HDAC3	O15379	1/20	0.31

▸	HDAC1	Q13547	1/20	0.31

▸	HDAC2	Q92769	1/20	0.31

▸	HDAC8	Q9BY41	1/20	0.31

▸	ALDH1A1	P00352	1/20	0.30

▸	TDP1	Q9NUW8	1/20	0.30

▸	CA4	P22748	1/20	0.30

▸	GAPDH	P04406	1/20	0.30

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 SCHEMBL8009674	1.00	CA1 (0.40)	CA1TSHRCYP3A4NFKB1NPSR1
Acetic Acid SCHEMBL8571913	1.00	CA1 (0.40)	CA1TSHRCYP3A4NFKB1NPSR1
Phosphine SCHEMBL5568847	0.78	TSHR (0.41)	TSHR
SCHEMBL8010115	0.78	TSHR (0.41)	TSHR
SCHEMBL8000848	0.78	TSHR (0.41)	TSHR
SCHEMBL8596159	0.76	—	—
SCHEMBL8594744	0.76	—	—
Hypophosphorous Acid SCHEMBL8824894	0.74	TSHR (0.33)	TSHR
Phosphoric Acid SCHEMBL8824868	0.74	LAP3 (0.40)	CA1TSHRCA2
Acetic Acid SCHEMBL9721985	0.73	CA1 (0.50)	CA1TSHRCYP3A4NFKB1NPSR1

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

Patent	Title	Assignee	Published	Priority	Filing	Country	Status
US-6084113-A	REACTING A DIENE WITH A TELOMER, E.G., AMMONIA, WATER, TO OBTAIN A BUTADIENAMINE OR ALCOHOL; CATALYST SELECTIVITY; PURITY; EASY SEPARATION OF WATER-SOLUBLE CATALYST	BAYER AKTIENGESELLSCHAFT (DE)	2000-07-04	—	—	US	disclosed
EP-0816308-A1	Complexes containing tris(hydroxyalkyl)phosphines for telomerisations ans as catalysts	BAYER AG (DE)	1998-01-07	—	—	EP	disclosed