SCHEMBL6967946

SCHEMBL6967946

CN[C@H](Cc1ccccc1)C(=O)NC(=O)[C@@H]1CCCN1[C@@H](CCCNC(=N)N)C(=O)c1nc2c(s1)CCCC2

nearest known ligand 0.38

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
F2 P00734 2/20 0.38
PRSS1 P07477 1/20 0.38
OPRM1 P35372 4/20 0.34
OPRK1 P41145 4/20 0.34
NMUR2 Q9GZQ4 2/20 0.34
NMUR1 Q9HB89 2/20 0.34
BCHE P06276 1/20 0.34
ACHE P22303 1/20 0.34
EPHA2 P29317 2/20 0.34

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
SCHEMBL2526255 0.88 F2 (0.46) F2PRSS1
SCHEMBL7504596 0.86 F2 (0.45) F2PRSS1
SCHEMBL7506385 0.86 F2 (0.40) F2PRSS1NMUR2NMUR1EPHA2
SCHEMBL8939612 0.86 F2 (0.40) F2NMUR2NMUR1EPHA2
SCHEMBL7502292 0.86 F2 (0.36) F2OPRM1OPRK1NMUR2NMUR1
SCHEMBL8939651 0.85 EPHA2 (0.35) F2OPRM1OPRK1NMUR2NMUR1
SCHEMBL6976859 0.85 F2 (0.39) F2PRSS1
SCHEMBL8939663 0.85 F2 (0.39) F2PRSS1
SCHEMBL7496053 0.84 TP53 (0.39) F2OPRM1OPRK1
SCHEMBL7546883 0.83 F2 (0.41) F2PRSS1OPRM1OPRK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0833839-B1 PEPTIDYL HETEROCYCLES USEFUL IN THE TREATMENT OF THROMBIN RELATED DISORDERS ORTHO PHARMA CORP (US) 2003-01-08 EP claimed
WO-1996040748-A1 PEPTIDYL HETEROCYCLES USEFUL IN THE TREATMENT OF THROMBIN RELATED DISORDERS ORTHO PHARMACEUTICAL CORPORATION (US) 1996-12-19 WO claimed
US-5523308-A SERINE PROTEASES INHIBITORS; ORAL ANTICOAGULANTS; CHEMICAL INTERMEDIATES; DIPEPTIDES ORTHO PHARMACEUTICAL CORPORATION 1996-06-04 US claimed
US-5523308-A SERINE PROTEASES INHIBITORS; ORAL ANTICOAGULANTS; CHEMICAL INTERMEDIATES; DIPEPTIDES ORTHO PHARMACEUTICAL CORPORATION 1996-06-04 US disclosed