SCHEMBL7963550

CC(=N)NCCCCC(N)C(=O)OCCc1ccc(CCOC(=O)C(N)CCCCNC(C)=N)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1

nearest known ligand 0.48

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	12/20	0.48

▸	CA2	P00918	12/20	0.48

▸	CA12	O43570	10/20	0.48

▸	CA9	Q16790	10/20	0.48

▸	ALDH1A1	P00352	2/20	0.39

▸	GAA	P10253	1/20	0.39

▸	CYP1A2	P05177	1/20	0.39

▸	CYP2C9	P11712	1/20	0.39

▸	PKM	P14618	1/20	0.38

▸	ITGB3	P05106	2/20	0.38

▸	ITGA2B	P08514	2/20	0.38

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
SCHEMBL7973813	0.92	CA2 (0.43)	CA1CA2CA12CA9ALDH1A1
SCHEMBL7963482	0.89	CA12 (0.46)	CA1CA2CA12CA9ALDH1A1
SCHEMBL7974862	0.89	CA12 (0.46)	CA1CA2CA12CA9ALDH1A1
SCHEMBL7977030	0.88	CA1 (0.47)	CA1CA2CA12CA9
SCHEMBL7979844	0.87	CA1 (0.45)	CA1CA2CA12CA9ALDH1A1
SCHEMBL7963555	0.84	CA1 (0.41)	CA1CA2CA12CA9ALDH1A1
SCHEMBL7976912	0.77	CA12 (0.36)	CA1CA2CA12CA9ALDH1A1
SCHEMBL29224603	0.77	ALDH1A1 (0.43)	CA1CA2CA12CA9ALDH1A1
SCHEMBL7973817	0.76	CA2 (0.37)	CA1CA2CA12CA9ALDH1A1
SCHEMBL10947926	0.75	CYP2D6 (0.43)	CA1CA2ITGB3ITGA2B

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