SCHEMBL17008303

C[C@@H](C#N)NC(=O)[C@@H]1C[C@@H](F)CC[C@H]1c1nn(-c2ccc(F)cn2)cc1-c1ccc(N2CC[SH](=N)(O)CC2)cc1

nearest known ligand 0.42

Predicted protein targets (top 7)

	gene	UniProt	supporting neighbours	confidence
▸	CTSK	P43235	12/20	0.42

▸	CTSS	P25774	1/20	0.32

▸	CTSB	P07858	2/20	0.31

▸	SLC6A9	P48067	1/20	0.31

▸	PRKD1	Q15139	2/20	0.31

▸	RET	P07949	1/20	0.30

▸	GPR119	Q8TDV5	1/20	0.30

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
SCHEMBL17008205	0.93	CTSK (0.41)	CTSKCTSSCTSBSLC6A9
SCHEMBL17008305	0.90	CTSK (0.47)	CTSKCTSSCTSBSLC6A9PRKD1
SCHEMBL18279810	0.90	CTSK (0.47)	CTSKCTSSCTSBSLC6A9PRKD1
SCHEMBL17008203	0.88	CTSK (0.47)	CTSKCTSSCTSBSLC6A9PRKD1
SCHEMBL17008386	0.87	CTSK (0.57)	CTSKCTSSCTSB
SCHEMBL17008275	0.86	CTSK (0.38)	CTSKPRKD1
SCHEMBL17008289	0.85	CTSK (0.39)	CTSKGPR119
SCHEMBL17008374	0.81	CTSK (0.54)	CTSKCTSSCTSB
SCHEMBL23968058	0.81	CTSK (0.55)	CTSKCTSSCTSB
SCHEMBL17008626	0.80	CTSK (0.37)	CTSK

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-2015120580-A1	CATHEPSIN CYSTEINE PROTEASE INHIBITORS	MERCK SHARP & DOHME CORP. (US)	2015-08-20	—	—	WO	claimed