SCHEMBL20614587

CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@H](NC(=O)[C@H](C)NC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)C(=O)NC([C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N2)CSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)C(CC(=O)O)NC1=O

nearest known ligand 0.70

Predicted protein targets (top 4)

	gene	UniProt	supporting neighbours	confidence
▸	KLKB1	P03952	7/20	0.70

▸	EPHA2	P29317	8/20	0.61

▸	CTSG	P08311	1/20	0.61

▸	KLK5	Q9Y337	4/20	0.55

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
SCHEMBL23380908	0.89	KLKB1 (0.72)	KLKB1EPHA2CTSG
SCHEMBL23104991	0.89	KLKB1 (0.64)	KLKB1EPHA2CTSGKLK5
SCHEMBL26215099	0.89	KLKB1 (0.69)	KLKB1EPHA2CTSG
SCHEMBL23381356	0.88	KLKB1 (0.66)	KLKB1EPHA2CTSG
SCHEMBL23381274	0.88	KLKB1 (0.71)	KLKB1EPHA2CTSG
SCHEMBL23380935	0.87	KLKB1 (0.70)	KLKB1EPHA2CTSG
SCHEMBL23381034	0.87	KLKB1 (0.69)	KLKB1EPHA2CTSG
SCHEMBL23380874	0.87	KLKB1 (0.59)	KLKB1EPHA2
SCHEMBL23381038	0.87	KLKB1 (0.70)	KLKB1EPHA2CTSG
SCHEMBL23381331	0.86	KLKB1 (0.58)	KLKB1EPHA2CTSGKLK5

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-2019002842-A1	BICYCLIC PEPTIDE LIGANDS WITH DETECTABLE MOIETIES AND USES THEREOF	Bicyclerd Limited (GB)	2019-01-03	—	—	WO	disclosed