Sugi Predict

Sugi Predict / Compounds / SCHEMBL16637249

SCHEMBL16637249

SCHEMBL16637249

N#CC1(NC(=O)C2CCCCC2c2oc(-c3cccc(OC(F)(F)F)c3)nc2-c2ccc(N3CCSC(O)(O)C3)cc2)CC1

nearest known ligand 0.57

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ CTSK P43235 18/20 0.57
▸ SCN9A Q15858 1/20 0.41
▸ CTSB P07858 11/20 0.37
▸ CTSS P25774 11/20 0.37
▸ KCNH2 Q12809 5/20 0.37
▸ USP30 Q70CQ3 1/20 0.35

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
SCHEMBL16637872 0.92 CTSK (0.57) CTSKSCN9ACTSBCTSSKCNH2
SCHEMBL16637280 0.90 CTSK (0.64) CTSKSCN9ACTSBCTSSKCNH2
SCHEMBL16617720 0.88 CTSK (0.75) CTSKSCN9ACTSBCTSSKCNH2
SCHEMBL16617721 0.88 CTSK (0.67) CTSKSCN9ACTSBCTSSKCNH2
SCHEMBL16637900 0.85 CTSK (0.60) CTSKCTSBCTSSKCNH2
SCHEMBL16637835 0.84 CTSK (0.56) CTSKCTSBCTSSKCNH2
SCHEMBL16637378 0.83 CTSK (0.60) CTSKCTSBCTSSKCNH2
SCHEMBL16637735 0.83 CTSK (0.56) CTSKCTSBCTSSKCNH2
SCHEMBL16637400 0.83 CTSK (0.56) CTSKCTSBCTSSKCNH2
SCHEMBL16637664 0.82 CTSK (0.60) 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