SCHEMBL4745854

O=C(CCCCO[N+](=O)[O-])Oc1ccc(OC(=O)CCCCO[N+](=O)[O-])c(S(=O)(=O)[O-])c1.O=C(CCCCO[N+](=O)[O-])Oc1ccc(OC(=O)CCCCO[N+](=O)[O-])c(S(=O)(=O)[O-])c1.[Ca+2]

nearest known ligand 0.41

Known targets — ChEMBL curated mechanism

GABBR1 GABBR2 GABRA1 GABRA2 GABRA3 GABRA4 GABRA5 GABRA6 GABRB1 GABRB2 GABRB3 GABRD GABRE GABRG1 GABRG2 GABRG3 GABRP GABRQ GRIN1 GRIN2A GRIN2B GRIN2C GRIN2D GRIN3A GRIN3B HMGCR MMP1 MMP13 MMP7 MMP8 PTGS1 PTGS2 ileS pol 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 None. 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
▸	PTGS2 known ✓	P35354	2/20	0.36

▸	PTGS1 known ✓	P23219	1/20	0.36

▸	CA12	O43570	6/20	0.41

▸	CA1	P00915	6/20	0.41

▸	CA2	P00918	6/20	0.41

▸	CA4	P22748	6/20	0.41

▸	CA9	Q16790	6/20	0.41

▸	ESR2	Q92731	2/20	0.37

▸	EGFR	P00533	2/20	0.35

▸	ERBB2	P04626	2/20	0.35

▸	ROCK2	O75116	2/20	0.35

▸	ROCK1	Q13464	2/20	0.35

▸	KMT2A	Q03164	1/20	0.35

▸	BCL9	O00512	1/20	0.34

▸	CTNNB1	P35222	1/20	0.34

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
SCHEMBL4746607	1.00	CA12 (0.41)	CA12CA1CA2CA4CA9
Potassium Ion SCHEMBL4744618	0.91	PTGS2 (0.45)	CA12CA1CA2CA4CA9
SCHEMBL4747256	0.90	CA12 (0.42)	CA12CA1CA2CA4CA9
SCHEMBL4747255	0.90	CA12 (0.42)	CA12CA1CA2CA4CA9
SCHEMBL4746612	0.89	CA12 (0.41)	CA12CA1CA2CA4CA9
SCHEMBL4745856	0.89	CA12 (0.41)	CA12CA1CA2CA4CA9
Potassium Ion SCHEMBL4747939	0.86	CA2 (0.44)	CA12CA1CA2CA4CA9
SCHEMBL14069760	0.86	CA12 (0.40)	CA12CA1CA2CA4CA9
SCHEMBL14069997	0.84	PTGS2 (0.43)	CA12CA1CA2CA4CA9
SCHEMBL4743484	0.84	PTGS2 (0.46)	CA12CA1CA2CA4CA9

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-2008113863-A2	NITROSATED DERIVATIVES OF 2,5-DIHYDROXYBENZENE COMPOUNDS	ACTION MEDICINES, S.L. (ES)	2008-09-25	—	—	WO	disclosed