SCHEMBL7977248

CC(=N)NCCCCC(N)C(=O)OC(CO)C(O)COC(=O)C(N)CCCCNC(=N)CF.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 0.34

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 6)

	gene	UniProt	supporting neighbours	confidence
▸	CA12	O43570	9/20	0.34

▸	CA1	P00915	9/20	0.34

▸	CA2	P00918	9/20	0.34

▸	CA9	Q16790	9/20	0.34

▸	ITGB3	P05106	1/20	0.31

▸	ITGA2B	P08514	1/20	0.31

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
SCHEMBL7974862	0.79	CA12 (0.46)	CA12CA1CA2CA9
SCHEMBL7963482	0.79	CA12 (0.46)	CA12CA1CA2CA9
SCHEMBL7979844	0.78	CA1 (0.45)	CA12CA1CA2CA9ITGB3
SCHEMBL7973813	0.76	CA2 (0.43)	CA12CA1CA2CA9
SCHEMBL7963550	0.75	CA1 (0.48)	CA12CA1CA2CA9ITGB3
SCHEMBL18877223	0.70	NPY4R (0.34)	—
SCHEMBL7976912	0.69	CA12 (0.36)	CA12CA1CA2CA9ITGB3
SCHEMBL29224603	0.67	ALDH1A1 (0.43)	CA12CA1CA2CA9ITGB3
SCHEMBL19196547	0.66	NPY4R (0.32)	—
SCHEMBL10947915	0.65	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 2 patents. 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
WO-2001005748-A1	OLIGOMERIC AMINO ACID DERIVATIVES USEFUL AS NITRIC OXIDE SYNTHASE INHIBITORS	MONSANTO COMPANY (US)	2001-01-25	—	—	WO	disclosed