SCHEMBL2728490

SCHEMBL2728490

COC(=O)[C@H](Cc1cccc([N+](=O)[O-])c1)NC(=O)OC(C)(C)C

nearest known ligand 0.55

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
KLK5 Q9Y337 1/20 0.55
ITGA4 P13612 1/20 0.53
ITGB7 P26010 1/20 0.53
CTSS P25774 5/20 0.50
CTSK P43235 4/20 0.50
CTSB P07858 3/20 0.50
CTSL P07711 2/20 0.49
MAPT P10636 2/20 0.49
ALOX5 P09917 1/20 0.49
NPC1 O15118 1/20 0.49
RAB9A P51151 1/20 0.49
SMN1; SMN2 Q16637 1/20 0.49
ACE P12821 1/20 0.48
PPARG P37231 1/20 0.48
PPARA Q07869 1/20 0.48
GSTP1 P09211 1/20 0.47
GSTM2 P28161 1/20 0.47

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
SCHEMBL6674426 1.00 KLK5 (0.55) KLK5ITGA4ITGB7CTSSCTSK
SCHEMBL4733108 0.92 ITGA4 (0.50) KLK5ITGA4ITGB7CTSSCTSK
SCHEMBL3823774 0.92 ITGA4 (0.50) KLK5ITGA4ITGB7CTSSCTSK
SCHEMBL16459772 0.91 ITGA4 (0.49) KLK5ITGA4ITGB7CTSSCTSK
SCHEMBL16459773 0.91 ITGA4 (0.49) KLK5ITGA4ITGB7CTSSCTSK
SCHEMBL2727571 0.91 ACE (0.59) KLK5ITGA4ITGB7CTSSCTSK
SCHEMBL29469017 0.91 ACE (0.59) KLK5ITGA4ITGB7CTSSCTSK
SCHEMBL2727573 0.91 ACE (0.59) KLK5ITGA4ITGB7CTSSCTSK
SCHEMBL9956671 0.91 ACE (0.59) KLK5ITGA4ITGB7CTSSCTSK
SCHEMBL9956668 0.91 ACE (0.59) KLK5ITGA4ITGB7CTSSCTSK

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2012058325-A1 COMPOUNDS AND METHODS USEFUL FOR TREATMENT OF DISEASES MEDIATED BY HIF-1 ONCOTHYREON INC. (US) 2012-05-03 WO disclosed