Acetic Acid

SCHEMBL7996774

CC(=O)O.NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1

nearest known ligand 0.94

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 20)

	gene	UniProt	supporting neighbours	confidence
▸	OPRK1 known ✓	P41145	1/20	0.64

▸	ADH1A	P07327	2/20	0.94

▸	LMNA	P02545	1/20	0.72

▸	PMP22	Q01453	1/20	0.72

▸	TP53	P04637	1/20	0.72

▸	TSHR	P16473	1/20	0.72

▸	ALOX12	P18054	1/20	0.72

▸	P2RY1	P47900	6/20	0.69

▸	P2RY2	P41231	2/20	0.69

▸	SRC	P12931	1/20	0.69

▸	P2RX1	P51575	1/20	0.69

▸	P2RX3	P56373	1/20	0.69

▸	P2RX4	Q99571	1/20	0.69

▸	P2RX2	Q9UBL9	1/20	0.69

▸	ALDH1A1	P00352	1/20	0.69

▸	SMN1; SMN2	Q16637	1/20	0.69

▸	LDHA	P00338	1/20	0.68

▸	LDHB	P07195	1/20	0.68

▸	MACROD2	A1Z1Q3	1/20	0.65

▸	SIRT6	Q8N6T7	1/20	0.65

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
Hydrogen Peroxide SCHEMBL9681552	0.98	ADH1A (0.98)	ADH1ALMNAPMP22TP53TSHR
Pyruvate SCHEMBL4659826	0.97	ADH1A (0.92)	ADH1ALMNAPMP22TP53TSHR
SCHEMBL29351291	0.97	ADH1A (1.00)	ADH1ALMNAPMP22TP53TSHR
SCHEMBL1276381	0.97	ADH1A (1.00)	ADH1ALMNAPMP22TP53TSHR
SCHEMBL29740660	0.97	ADH1A (1.00)	ADH1ALMNAPMP22TP53TSHR
SCHEMBL29548827	0.97	ADH1A (1.00)	ADH1ALMNAPMP22TP53TSHR
SCHEMBL29350404	0.97	ADH1A (1.00)	ADH1ALMNAPMP22TP53TSHR
SCHEMBL8003782	0.97	ADH1A (1.00)	ADH1ALMNAPMP22TP53TSHR
SCHEMBL20202727	0.97	ADH1A (1.00)	ADH1ALMNAPMP22TP53TSHR
SCHEMBL8187	0.97	ADH1A (1.00)	ADH1ALMNAPMP22TP53TSHR

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-0851761-A4	ANTI-INTOXICATION COMPOSITION	DUTHINH PHU (US)	2000-09-13	—	—	EP	disclosed
EP-0851761-A1	ANTI-INTOXICATION COMPOSITION	Duthinh, Phu (US)	1998-07-08	—	—	EP	disclosed
WO-1997010835-A1	ANTI-INTOXICATION COMPOSITION	DUTHINH PHU (US)	1997-03-27	—	—	WO	disclosed