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SCHEMBL7045852

SCHEMBL7045852

CC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)c1ccc(C(=N)N)cc1

nearest known ligand 0.55

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
▸ F2 P00734 3/20 0.55
▸ OPRM1 P35372 3/20 0.53
▸ OPRD1 P41143 2/20 0.53
▸ OPRK1 P41145 1/20 0.53

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
Hydrochloric Acid SCHEMBL8781245 0.99 F2 (0.54) F2OPRM1OPRD1OPRK1
Acetic Acid SCHEMBL8780982 0.87 TMPRSS11D (0.52) F2OPRM1
SCHEMBL8781169 0.86 TMPRSS11D (0.54) F2OPRM1
SCHEMBL23752316 0.84 F2 (0.74) F2
SCHEMBL15077024 0.84 F2 (0.74) F2
SCHEMBL7148728 0.84 F2 (0.74) F2
Hydrochloric Acid SCHEMBL7147479 0.83 F2 (0.73) F2
Hydrochloric Acid SCHEMBL7357933 0.83 F2 (0.73) F2
SCHEMBL29351630 0.81 OPRM1 (0.58) OPRM1OPRD1OPRK1
SCHEMBL30440339 0.80 OPRM1 (0.56) OPRM1OPRD1OPRK1

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