SCHEMBL7963555

Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.N=CCNCCCCC(N)C(=O)OCCc1ccc(CCOC(=O)C(N)CCCCNCC=N)cc1

nearest known ligand 0.41

Known targets — ChEMBL curated mechanism

ABL1 BMX BRAF BTK CHRNA4 CHRNB2 CSNK1E EGFR ERBB2 F10 FLT1 FLT3 FLT4 IGF1R INSR ITK JAK3 KDR KIT OPRM1 PARP1 PARP2 PDGFRB PIK3CD RAF1 RET SLC18A2 TEC TXK dacA dacB dacC 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 None. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.

Predicted protein targets (top 11)

	gene	UniProt	supporting neighbours	confidence
▸	CA1	P00915	10/20	0.41

▸	CA2	P00918	10/20	0.41

▸	CA12	O43570	7/20	0.41

▸	CA9	Q16790	7/20	0.41

▸	CYP1A2	P05177	1/20	0.38

▸	CYP2C9	P11712	1/20	0.38

▸	ALDH1A1	P00352	4/20	0.35

▸	GAA	P10253	1/20	0.35

▸	KMT2A	Q03164	2/20	0.34

▸	MEN1	O00255	1/20	0.34

▸	L3MBTL1	Q9Y468	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
SCHEMBL7973817	0.92	CA2 (0.37)	CA1CA2CA12CA9CYP1A2
SCHEMBL7963487	0.89	CA12 (0.41)	CA1CA2CA12CA9CYP1A2
SCHEMBL7974865	0.89	CA12 (0.41)	CA1CA2CA12CA9CYP1A2
SCHEMBL7979845	0.88	CA12 (0.39)	CA1CA2CA12CA9CYP1A2
SCHEMBL7977031	0.88	CA1 (0.38)	CA1CA2CA12CA9
SCHEMBL7963550	0.84	CA1 (0.48)	CA1CA2CA12CA9CYP1A2
SCHEMBL7973813	0.76	CA2 (0.43)	CA1CA2CA12CA9CYP1A2
SCHEMBL10940392	0.74	PLA2G2C (0.43)	CA1CA2CA12CA9CYP1A2
SCHEMBL10938479	0.73	CYP2C9 (0.42)	CA1CA2CA12CA9CYP1A2
SCHEMBL7963482	0.72	CA12 (0.46)	CA1CA2CA12CA9CYP1A2

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-2001005748-A1	OLIGOMERIC AMINO ACID DERIVATIVES USEFUL AS NITRIC OXIDE SYNTHASE INHIBITORS	MONSANTO COMPANY (US)	2001-01-25	—	—	WO	claimed