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Sugi Predict / Compounds / SCHEMBL16636544

SCHEMBL16636544

SCHEMBL16636544

N#CC1(NC(=O)[C@@H]2C[C@@H](F)CC[C@H]2c2nc(-c3ccc(C(F)(F)F)nn3)sc2-c2ccc(N3CCS(O)(O)CC3)cc2)CC1

nearest known ligand 0.55

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
▸ CTSK P43235 17/20 0.55
▸ CTSS P25774 8/20 0.37
▸ CTSB P07858 7/20 0.37
▸ KCNH2 Q12809 4/20 0.37

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
SCHEMBL16636541 0.95 CTSK (0.62) CTSKCTSSCTSBKCNH2
SCHEMBL16635867 0.91 CTSK (0.57) CTSKCTSSCTSBKCNH2
SCHEMBL16636582 0.87 CTSK (0.62) CTSKCTSSCTSBKCNH2
SCHEMBL16636318 0.86 CTSK (0.73) CTSKCTSSCTSBKCNH2
SCHEMBL16636552 0.86 CTSK (0.73) CTSKCTSSCTSBKCNH2
SCHEMBL16635870 0.85 CTSK (0.64) CTSKCTSSCTSBKCNH2
SCHEMBL16636556 0.85 CTSK (0.54) CTSKCTSSCTSBKCNH2
SCHEMBL16636530 0.84 CTSK (0.56) CTSKCTSSCTSBKCNH2
SCHEMBL16635766 0.84 CTSK (0.57) CTSKCTSSCTSBKCNH2
SCHEMBL16636386 0.84 CTSK (0.57) CTSKCTSSCTSBKCNH2

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.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3054947-A1 CATHEPSIN CYSTEINE PROTEASE INHIBITORS Merck Sharp & Dohme Corp. (US) 2016-08-17 — — EP claimed
WO-2015054038-A1 CATHEPSIN CYSTEINE PROTEASE INHIBITORS MERCK SHARP & DOHME CORP. (US) 2015-04-16 — — WO claimed