Acetic Acid

SCHEMBL7046568

CC(=O)O.CC(=O)O.CC(=O)O.CN1CCN([C@H]2CC[C@@H](n3nc(-c4ccc(Oc5ccc(CNS(C)(=O)=O)cc5)cc4)c4c(N)ncnc43)CC2)CC1.CN1CCN([C@H]2CC[C@@H](n3nc(-c4ccc(Oc5cccc(C(=O)O)c5)cc4)c4c(N)ncnc43)CC2)CC1.CN1CCN([C@H]2CC[C@@H](n3nc(-c4ccc(Oc5cccc(C(N)=O)c5)cc4)c4c(N)ncnc43)CC2)CC1

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 12)

	gene	UniProt	supporting neighbours	confidence
▸	LCK	P06239	13/20	0.61

▸	SRC	P12931	12/20	0.61

▸	TEK	Q02763	12/20	0.61

▸	BTK	Q06187	7/20	0.61

▸	KDR	P35968	5/20	0.61

▸	NUDT14	O95848	2/20	0.53

▸	NUDT5	Q9UKK9	2/20	0.53

▸	LIMK1	P53667	1/20	0.50

▸	LIMK2	P53671	1/20	0.50

▸	EGFR	P00533	1/20	0.48

▸	ITK	Q08881	1/20	0.48

▸	ERBB3	P21860	1/20	0.48

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 SCHEMBL6433331	0.91	LCK (0.68)	LCKSRCTEKBTKKDR
Acetic Acid SCHEMBL6433334	0.91	LCK (0.68)	LCKSRCTEKBTKKDR
Acetic Acid SCHEMBL6431021	0.91	LCK (0.69)	LCKSRCTEKBTKKDR
Acetic Acid SCHEMBL6431023	0.91	LCK (0.69)	LCKSRCTEKBTKKDR
SCHEMBL6431161	0.87	LCK (0.80)	LCKSRCTEKBTKKDR
SCHEMBL6433399	0.87	BTK (0.77)	LCKSRCTEKBTKKDR
SCHEMBL6433396	0.87	BTK (0.77)	LCKSRCTEKBTKKDR
SCHEMBL6431160	0.87	LCK (0.80)	LCKSRCTEKBTKKDR
Acetic Acid SCHEMBL6433588	0.84	LCK (0.70)	LCKSRCTEKBTKKDR
Acetic Acid SCHEMBL6433595	0.84	LCK (0.70)	LCKSRCTEKBTKKDR

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
WO-2004100868-A2	METHOD OF TREATING TRANSPLANT REJECTION	ABBOTT LABORATORIES (US)	2004-11-25	—	—	WO	disclosed