SCHEMBL6976859

SCHEMBL6976859

CN[C@H](Cc1ccccc1)C(=O)NC(=O)[C@@H]1CCCN1[C@@H](CCCNC(=N)N)C(=O)c1nc2ccc(C(=O)O)cc2s1

nearest known ligand 0.40

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
F2 P00734 5/20 0.39
PRSS1 P07477 3/20 0.36
PRSS2 P07478 1/20 0.34
PRSS3 P35030 1/20 0.34
CAPN1 P07384 2/20 0.34
SMN1; SMN2 Q16637 1/20 0.34
CTSB P07858 1/20 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
SCHEMBL8939612 0.94 F2 (0.40) F2
SCHEMBL7506385 0.93 F2 (0.40) F2PRSS1PRSS2PRSS3
SCHEMBL8939663 0.93 F2 (0.39) F2PRSS1PRSS2PRSS3
SCHEMBL2526255 0.92 F2 (0.46) F2PRSS1PRSS2PRSS3
SCHEMBL7496053 0.92 TP53 (0.39) F2SMN1; SMN2
SCHEMBL7546883 0.91 F2 (0.41) F2PRSS1PRSS2PRSS3
SCHEMBL7504596 0.90 F2 (0.45) F2PRSS1PRSS2PRSS3
SCHEMBL7502292 0.87 F2 (0.36) F2CAPN1CTSB
SCHEMBL6967946 0.85 F2 (0.38) F2PRSS1
SCHEMBL6976473 0.84 RAB9A (0.37) F2SMN1; SMN2

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