SCHEMBL7207130

SCHEMBL7207130

CC(C)CC(NC(=O)O)C(=O)NC1CCCN(S(=O)(=O)c2cccc[n+]2[O-])CC1O

nearest known ligand 0.45

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
CTSK P43235 12/20 0.45
CACNA1B Q00975 3/20 0.39
CTSL P07711 6/20 0.38
CTSS P25774 6/20 0.38
CAPN1 P07384 3/20 0.38
CTSB P07858 2/20 0.37
CTSV O60911 1/20 0.36
KMT2A Q03164 1/20 0.36

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
SCHEMBL4687294 0.89 CTSK (0.45) CTSKCACNA1BCTSLCTSSKMT2A
SCHEMBL7565325 0.89 CTSK (0.45) CTSKCACNA1BCTSLCTSSKMT2A
SCHEMBL5099268 0.89 CTSK (0.41) CTSKCACNA1BCTSLCTSSCAPN1
SCHEMBL7426616 0.88 CTSK (0.44) CTSKCACNA1BCTSLCTSSCTSB
SCHEMBL5096443 0.88 CTSK (0.41) CTSKCACNA1BCTSLCTSSCAPN1
SCHEMBL5096704 0.87 CACNA1B (0.42) CTSKCACNA1B
SCHEMBL14131846 0.87 CACNA1B (0.42) CTSKCACNA1B
SCHEMBL7427560 0.87 CTSK (0.41) CTSKCTSLCTSSCAPN1CTSB
SCHEMBL6596974 0.86 CTSK (0.55) CTSKCTSLCTSSCTSBCTSV
SCHEMBL6402928 0.85 CTSK (0.46) CTSKCTSLCTSSCTSBCTSV

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 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1229915-A4 PROTEASE INHIBITORS SMITHKLINE BEECHAM CORP (US) 2003-05-14 EP disclosed
EP-1229915-A1 PROTEASE INHIBITORS SMITHKLINE BEECHAM CORPORATION (US) 2002-08-14 EP disclosed
WO-2001034160-A1 PROTEASE INHIBITORS SMITHKLINE BEECHAM CORPORATION (US) 2001-05-17 WO disclosed