Sugi Predict

Sugi Predict / Compounds / SCHEMBL6887209

SCHEMBL6887209

SCHEMBL6887209

CC(C)(C)OC(=O)N[C@@H](CCCN(C/C=C\[C@@H]1C[C@@H]1C(=O)NS(=O)(=O)C1CC1)S(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)N1CCCC1C(N)=O

nearest known ligand 0.40

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
▸ F2 P00734 1/20 0.40
▸ PRSS1 P07477 1/20 0.40
▸ CMA1 P23946 13/20 0.37
▸ CTRC Q99895 2/20 0.37
▸ ACE P12821 1/20 0.34
▸ MMP2 P08253 2/20 0.32
▸ MMP9 P14780 2/20 0.32
▸ ITGB3 P05106 1/20 0.32
▸ ITGA2B P08514 1/20 0.32

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
SCHEMBL6887062 0.93 F2 (0.39) F2PRSS1CMA1CTRCACE
SCHEMBL6886819 0.91 F2 (0.39) F2PRSS1CMA1CTRCACE
SCHEMBL6886505 0.82 F2 (0.38) F2PRSS1CMA1CTRCACE
SCHEMBL6385317 0.81 F2 (0.40) F2PRSS1CMA1CTRCACE
SCHEMBL14538267 0.80 F2 (0.40) F2PRSS1CMA1CTRCACE
SCHEMBL6887293 0.77 F2 (0.42) F2PRSS1CMA1CTRCACE
SCHEMBL6888168 0.77 F2 (0.37) F2PRSS1CMA1CTRCACE
SCHEMBL8203321 0.76 F2 (0.37) F2PRSS1CMA1CTRCACE
SCHEMBL6885289 0.76 F2 (0.40) F2PRSS1CMA1CTRCACE
SCHEMBL13564319 0.75 F2 (0.46) F2PRSS1CMA1CTRCACE

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
WO-2011002808-A1 HCV PROTEASE INHIBITORS AND USES THEREOF AVILA THERAPEUTICS, INC. (US) 2011-01-06 — — WO disclosed
WO-2009082701-A1 HCV PROTEASE INHIBITORS AND USES THEREOF AVILA THERAPEUTICS, INC. (US) 2009-07-02 — — WO disclosed