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SCHEMBL16637872

SCHEMBL16637872

COc1cccc(-c2nc(-c3ccc(N4CCSC(O)(O)C4)cc3)c(C3CCCCC3C(=O)NC3(C#N)CC3)o2)c1

nearest known ligand 0.57

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ CTSK P43235 17/20 0.57
▸ CTSB P07858 10/20 0.44
▸ CTSS P25774 10/20 0.44
▸ SCN9A Q15858 1/20 0.39
▸ ALDH1A1 P00352 1/20 0.37
▸ KCNH2 Q12809 2/20 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
SCHEMBL16637249 0.92 CTSK (0.57) CTSKCTSBCTSSSCN9AKCNH2
SCHEMBL16637280 0.90 CTSK (0.64) CTSKCTSBCTSSSCN9AKCNH2
SCHEMBL16617753 0.87 CTSK (0.67) CTSKCTSBCTSSSCN9AALDH1A1
SCHEMBL16617755 0.87 CTSK (0.75) CTSKCTSBCTSSSCN9AALDH1A1
SCHEMBL16637378 0.83 CTSK (0.60) CTSKCTSBCTSSKCNH2
SCHEMBL16637900 0.83 CTSK (0.60) CTSKCTSBCTSSKCNH2
SCHEMBL16637649 0.83 CTSK (0.55) CTSKCTSBCTSSKCNH2
SCHEMBL16637664 0.82 CTSK (0.60) CTSKCTSBCTSSKCNH2
SCHEMBL16637835 0.82 CTSK (0.56) CTSKCTSBCTSSKCNH2
SCHEMBL16637735 0.81 CTSK (0.56) CTSKCTSBCTSSKCNH2

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-3055314-A1 CATHEPSIN CYSTEINE PROTEASE INHIBITORS Merck Sharp & Dohme Corp. (US) 2016-08-17 — — EP claimed
WO-2015054089-A1 CATHEPSIN CYSTEINE PROTEASE INHIBITORS MERCK SHARP & DOHME CORP. (US) 2015-04-16 — — WO claimed