Acetic Acid

SCHEMBL27949192

CC(=O)O.[Li]c1ccccc1CCc1nc(Nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2OC)ncc1C(F)(F)F

nearest known ligand 0.65

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 4)

	gene	UniProt	supporting neighbours	confidence
▸	PTK2	Q05397	14/20	0.65

▸	FLT4	P35916	11/20	0.65

▸	ALK	Q9UM73	4/20	0.55

▸	EGFR	P00533	2/20	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
SCHEMBL17049582	0.91	PTK2 (0.72)	PTK2FLT4ALK
SCHEMBL12479644	0.90	PTK2 (0.71)	PTK2FLT4ALK
SCHEMBL14635976	0.89	PTK2 (0.72)	PTK2FLT4ALK
Acetic Acid SCHEMBL27949165	0.89	PTK2 (0.65)	PTK2FLT4
SCHEMBL12479555	0.89	PTK2 (0.82)	PTK2FLT4ALK
Lithium Ion SCHEMBL12479642	0.88	PTK2 (0.71)	PTK2FLT4ALK
Acetic Acid SCHEMBL27949152	0.85	PTK2 (0.62)	PTK2FLT4
SCHEMBL14648864	0.84	PTK2 (0.83)	PTK2FLT4
SCHEMBL14648384	0.83	PTK2 (0.69)	PTK2FLT4
SCHEMBL14648858	0.83	ALK (0.65)	PTK2FLT4ALKEGFR

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
CN-103534240-A	Selective FAK inhibitors	CANCER THERAPEUTICS CRC PTY LTD	2014-01-22	—	—	CN	disclosed