SCHEMBL13072090

SCHEMBL13072090

NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCC/C=C\[C@@H]1C[C@@H]1C(=O)NS(=O)(=O)C1CC1)Nc1ccc(Cl)c(Cl)c1

nearest known ligand 0.38

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
HTT P42858 1/20 0.38
F2 P00734 3/20 0.33
PRSS1 P07477 3/20 0.33
PRSS2 P07478 3/20 0.33
PRSS3 P35030 3/20 0.33
ACE P12821 1/20 0.32
TRHR P34981 1/20 0.31
HCRTR1 O43613 1/20 0.31
HCRTR2 O43614 1/20 0.31

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
SCHEMBL13071668 0.92 ACE (0.33) F2PRSS1PRSS2PRSS3ACE
SCHEMBL13072089 0.90 F2R (0.33) ACETRHR
SCHEMBL13071524 0.90 HTR1A (0.36) F2PRSS1PRSS2PRSS3ACE
SCHEMBL13071425 0.89 ACE (0.38) F2PRSS1PRSS2PRSS3ACE
SCHEMBL13072094 0.88 USP2 (0.34) F2PRSS1PRSS2PRSS3ACE
SCHEMBL13071878 0.88 XIAP (0.34) F2PRSS1PRSS2PRSS3ACE
SCHEMBL13071521 0.85 CFD (0.39) HCRTR1HCRTR2
SCHEMBL13071393 0.84 DPP4 (0.32) TRHR
SCHEMBL13071436 0.83 ACE (0.33) F2PRSS1PRSS2PRSS3ACE
SCHEMBL13071897 0.81 F2 (0.41) F2PRSS1PRSS2PRSS3ACE

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-2009142842-A9 NOVEL MACROCYCLIC INHIBITORS OF HEPATITIS C VIRUS REPLICATION INTERMUNE, INC. (US) 2010-11-25 WO disclosed
WO-2009142842-A2 NOVEL MACROCYCLIC INHIBITORS OF HEPATITIS C VIRUS REPLICATION INTERMUNE, INC. (US) 2009-11-26 WO disclosed