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SCHEMBL8780996

SCHEMBL8780996

CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O.N#Cc1ccc(C(N)=O)cn1

nearest known ligand 0.57

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
▸ ACE P12821 6/20 0.57
▸ F2 P00734 1/20 0.52
▸ PRSS1 P07477 1/20 0.52
▸ CMA1 P23946 9/20 0.51
▸ CTRC Q99895 1/20 0.50
▸ HRH2 P25021 1/20 0.48
▸ HRH1 P35367 1/20 0.48
▸ ACE2 Q9BYF1 5/20 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
SCHEMBL7050813 0.84 F2 (0.52) ACEF2PRSS1CMA1CTRC
SCHEMBL8378100 0.84 ACE (0.77) ACEF2PRSS1CMA1ACE2
SCHEMBL22409423 0.84 ACE (0.77) ACEF2PRSS1CMA1ACE2
SCHEMBL5900836 0.84 ACE (0.77) ACEF2PRSS1CMA1ACE2
SCHEMBL5900839 0.84 ACE (0.77) ACEF2PRSS1CMA1ACE2
SCHEMBL3692081 0.84 ACE (0.77) ACEF2PRSS1CMA1ACE2
SCHEMBL3692085 0.84 ACE (0.77) ACEF2PRSS1CMA1ACE2
SCHEMBL22961962 0.81 ACE (0.72) ACEF2PRSS1CMA1ACE2
SCHEMBL6412055 0.81 ACE (0.66) ACEF2PRSS1CMA1CTRC
SCHEMBL6412059 0.81 ACE (0.66) ACEF2PRSS1CMA1CTRC

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-0809651-A1 THROMBIN INHIBITORS BASF AKTIENGESELLSCHAFT (DE) 1997-12-03 — — EP disclosed
WO-1996024609-A1 THROMBIN INHIBITORS BASF AKTIENGESELLSCHAFT (DE) 1996-08-15 — — WO disclosed