SCHEMBL7006137

SCHEMBL7006137

O=C(NC(CC1CCCCC1)C(=O)N([C@H]1CCCNCC1=O)S(=O)(=O)c1ccccn1)c1ccc(Br)cc1

nearest known ligand 0.39

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CTSL P07711 13/20 0.39
CTSS P25774 12/20 0.39
CTSK P43235 8/20 0.39
CTSB P07858 3/20 0.38
USP30 Q70CQ3 4/20 0.37
CTSV O60911 2/20 0.35
FPR2 P25090 1/20 0.34
CHRNB2 P17787 1/20 0.33
CHRNB4 P30926 1/20 0.33
CHRNA3 P32297 1/20 0.33
CHRNA4 P43681 1/20 0.33
GRIN1 Q05586 1/20 0.33
GRIN2A Q12879 1/20 0.33
GRM1 Q13255 1/20 0.33

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
SCHEMBL7011830 0.89 CTSL (0.40) CTSLCTSSCTSKCTSBUSP30
SCHEMBL7011520 0.88 CTSS (0.39) CTSLCTSSCTSKCTSBUSP30
SCHEMBL7006426 0.87 CTSK (0.53) CTSLCTSSCTSKUSP30
SCHEMBL6073049 0.87 CTSK (0.39) CTSLCTSSCTSKCTSBUSP30
SCHEMBL7012868 0.86 CTSS (0.40) CTSLCTSSCTSKUSP30
SCHEMBL6072667 0.85 CTSK (0.41) CTSLCTSSCTSKCTSBUSP30
SCHEMBL6073055 0.85 CTSL (0.42) CTSLCTSSCTSKCTSBUSP30
SCHEMBL7009811 0.84 CTSK (0.46) CTSLCTSSCTSKCTSBCTSV
SCHEMBL6072630 0.84 CTSK (0.39) CTSLCTSSCTSKCTSBUSP30
SCHEMBL6072616 0.84 CTSK (0.40) CTSLCTSSCTSKCTSBUSP30

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1278502-A4 PROTEASE INHIBITORS SMITHKLINE BEECHAM CORP (US) 2003-05-21 EP claimed
EP-1278502-A2 PROTEASE INHIBITORS SmithKline Beecham Corporation (US) 2003-01-29 EP claimed
WO-2001089451-A2 PROTEASE INHIBITORS SMITHKLINE BEECHAM CORPORATION (US) 2001-11-29 WO claimed
EP-1278502-A4 PROTEASE INHIBITORS SMITHKLINE BEECHAM CORP (US) 2003-05-21 EP disclosed
EP-1278502-A2 PROTEASE INHIBITORS SmithKline Beecham Corporation (US) 2003-01-29 EP disclosed
WO-2001089451-A2 PROTEASE INHIBITORS SMITHKLINE BEECHAM CORPORATION (US) 2001-11-29 WO disclosed