Acetic Acid

SCHEMBL7045276

CC(=O)O.CC(=O)O.CC(=O)O.CCc1ccc2oc(Nc3ccc(-c4nn(C5CCN(CCOC)C5)c5ncnc(N)c45)cc3)nc2c1.COCCN1CCC(n2nc(-c3ccc(Nc4nc5cc(C)ccc5o4)cc3)c3c(N)ncnc32)C1.COCCN1CC[C@H](n2nc(-c3ccc(Nc4nc5cc(C)cc(C)c5o4)cc3)c3c(N)ncnc32)C1

nearest known ligand 0.62

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
▸	EGFR	P00533	15/20	0.62

▸	IGF1R	P08069	13/20	0.62

▸	ERBB4	Q15303	12/20	0.62

▸	AURKB	Q96GD4	5/20	0.62

▸	BTK	Q06187	4/20	0.62

▸	PLK4	O00444	2/20	0.62

▸	MAPK13	O15264	2/20	0.62

▸	PDPK1	O15530	2/20	0.62

▸	DAPK3	O43293	2/20	0.62

▸	JAK2	O60674	2/20	0.62

▸	ROCK2	O75116	2/20	0.62

▸	PAK4	O96013	2/20	0.62

▸	ABL1	P00519	2/20	0.62

▸	NTRK1	P04629	2/20	0.62

▸	INSR	P06213	2/20	0.62

▸	LCK	P06239	2/20	0.62

▸	FYN	P06241	2/20	0.62

▸	CDK1	P06493	2/20	0.62

▸	CSF1R	P07333	2/20	0.62

▸	LYN	P07948	2/20	0.62

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 SCHEMBL6435380	0.93	EGFR (0.55)	EGFRIGF1RERBB4AURKBBTK
Acetic Acid SCHEMBL4821510	0.93	EGFR (0.71)	EGFRIGF1RERBB4AURKBBTK
Acetic Acid SCHEMBL6430603	0.92	EGFR (0.58)	EGFRIGF1RERBB4AURKBBTK
SCHEMBL4819199	0.89	EGFR (0.76)	EGFRIGF1RERBB4AURKBBTK
SCHEMBL6430288	0.89	EGFR (0.76)	EGFRIGF1RERBB4AURKBBTK
SCHEMBL4818816	0.86	EGFR (0.74)	EGFRIGF1RERBB4AURKBBTK
SCHEMBL4823834	0.86	EGFR (0.74)	EGFRIGF1RERBB4AURKBBTK
SCHEMBL4823759	0.85	EGFR (0.80)	EGFRIGF1RERBB4AURKBBTK
Acetic Acid SCHEMBL6430342	0.85	EGFR (0.59)	EGFRIGF1RERBB4AURKBBTK
Acetic Acid SCHEMBL4827149	0.83	BTK (0.48)	EGFRIGF1RERBB4BTKJAK2

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