SCHEMBL7050813

SCHEMBL7050813

CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C#N)nc1

nearest known ligand 0.52

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
F2 P00734 1/20 0.52
PRSS1 P07477 1/20 0.52
ACE P12821 1/20 0.52
CMA1 P23946 15/20 0.52
CTRC Q99895 1/20 0.47
CTSS P25774 2/20 0.47
CTSL P07711 1/20 0.47
CTSB P07858 1/20 0.47
CTSK P43235 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
SCHEMBL7359632 0.88 ACE (0.55) F2PRSS1ACECMA1CTRC
SCHEMBL7045849 0.86 F2 (0.55) F2PRSS1ACECMA1CTRC
SCHEMBL8780996 0.84 ACE (0.57) F2PRSS1ACECMA1CTRC
SCHEMBL8770791 0.82 F2 (0.62) F2PRSS1ACECMA1CTRC
SCHEMBL16576478 0.81 F2 (0.65) F2PRSS1ACECMA1CTRC
SCHEMBL6438939 0.80 F11 (0.62) F2PRSS1ACECMA1CTRC
SCHEMBL6438550 0.80 F2 (0.55) F2PRSS1ACECMA1CTRC
SCHEMBL6438552 0.80 F2 (0.55) F2PRSS1ACECMA1CTRC
SCHEMBL6438941 0.80 F11 (0.62) F2PRSS1ACECMA1CTRC
SCHEMBL22409423 0.79 ACE (0.77) F2PRSS1ACECMA1

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-0773955-B1 NEW THROMBIN INHIBITORS, THEIR PREPARATION AND USE BASF AG (DE) 2003-04-16 EP disclosed
EP-0773955-A1 NEW THROMBIN INHIBITORS, THEIR PREPARATION AND USE BASF AKTIENGESELLSCHAFT (DE) 1997-05-21 EP disclosed
WO-1995035309-A1 NEW THROMBIN INHIBITORS, THEIR PREPARATION AND USE BASF AKTIENGESELLSCHAFT (DE) 1995-12-28 WO disclosed