SCHEMBL16638075

SCHEMBL16638075

Cc1nc(C2CCCCC2C(=O)NCC#N)c(-c2ccc(N3CCSC(O)(O)C3)cc2)s1

nearest known ligand 0.44

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
CTSK P43235 19/20 0.44
CTSB P07858 9/20 0.44
CTSS P25774 9/20 0.42
CTSL P07711 1/20 0.35
JAK2 O60674 1/20 0.34
JAK1 P23458 1/20 0.34
JAK3 P52333 1/20 0.34

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.

Compoundsimilaritytop predictedshared targets
SCHEMBL16636455 0.84 CTSK (0.58) CTSKCTSBCTSSJAK2JAK1
SCHEMBL16644703 0.84 CTSK (0.58) CTSKCTSBCTSSJAK2JAK1
SCHEMBL18010286 0.84 CTSK (0.51) CTSKCTSBCTSSJAK2JAK1
SCHEMBL16636453 0.84 CTSK (0.51) CTSKCTSBCTSSJAK2JAK1
SCHEMBL16635831 0.78 HPGD (0.43) CTSKCTSBCTSSCTSLJAK2
SCHEMBL16636287 0.78 HPGD (0.43) CTSKCTSBCTSSCTSLJAK2
SCHEMBL16636027 0.78 HPGD (0.43) CTSKCTSBCTSSCTSLJAK2
SCHEMBL24018997 0.76 CTSK (0.44) CTSKCTSBCTSSJAK2JAK1
SCHEMBL24018946 0.75 CTSK (0.45) CTSKCTSBCTSSJAK2JAK1
SCHEMBL24018942 0.74 CTSK (0.46) CTSKCTSBCTSSCTSLJAK2

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.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2015051479-A1 CATHEPSIN CYSTEINE PROTEASE INHIBITORS MERCK SHARP & DOHME CORP. (US) 2015-04-16 WO claimed