SCHEMBL8973582

C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)[C@@H](C)O)C(N)=O

nearest known ligand 0.62

Predicted protein targets (top 10)

	gene	UniProt	supporting neighbours	confidence
▸	TFPI	P10646	1/20	0.59

▸	OPRL1	P41146	5/20	0.58

▸	KEAP1	Q14145	1/20	0.56

▸	NR3C1	P04150	2/20	0.53

▸	OPRM1	P35372	1/20	0.53

▸	OPRD1	P41143	1/20	0.53

▸	OPRK1	P41145	1/20	0.53

▸	GLP1R	P43220	3/20	0.53

▸	ECE1	P42892	1/20	0.53

▸	MUS81	Q96NY9	1/20	0.53

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
SCHEMBL29591183	0.89	TFPI (0.67)	TFPIGLP1RECE1MUS81
SCHEMBL31183006	0.89	TFPI (0.65)	TFPINR3C1GLP1RECE1MUS81
SCHEMBL31725269	0.89	TFPI (0.59)	TFPI
SCHEMBL31031503	0.88	TFPI (0.60)	TFPIKEAP1OPRM1OPRD1OPRK1
SCHEMBL30974362	0.88	TFPI (0.56)	TFPIOPRL1
SCHEMBL30974443	0.88	OPRL1 (0.55)	TFPIOPRL1KEAP1
SCHEMBL31031480	0.88	TFPI (0.55)	TFPIOPRL1KEAP1OPRM1OPRD1
SCHEMBL30421823	0.88	TFPI (0.61)	TFPI
SCHEMBL29622911	0.87	TFPI (0.62)	TFPIOPRL1GLP1RECE1MUS81
SCHEMBL30974433	0.87	TFPI (0.60)	TFPI

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
US-5486595-A	Tumor necrosis factor inhibitors	CENTECOR, INC. (US)	1996-01-23	—	—	US	disclosed
WO-1995026744-A1	TUMOR NECROSIS FACTOR INHIBITORS	CENTOCOR, INC. (US)	1995-10-12	—	—	WO	disclosed