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SCHEMBL5211643

SCHEMBL5211643

CC(C)(C)OC(=O)ON1CCC[C@@H]1C(=O)N1CC(N2CCN([C@H]3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@H](Cc4ccccc4)C3)CC2)C1

nearest known ligand 0.54

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
▸ TACR1 P25103 12/20 0.54
▸ TACR3 P29371 1/20 0.42
▸ CETP P11597 3/20 0.38
▸ RHOA P61586 2/20 0.36

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
SCHEMBL5213007 1.00 TACR1 (0.54) TACR1TACR3CETPRHOA
SCHEMBL4821853 0.90 TACR1 (0.54) TACR1TACR3CETP
SCHEMBL5213798 0.90 TACR1 (0.54) TACR1TACR3CETP
SCHEMBL4820251 0.90 TACR1 (0.54) TACR1TACR3CETP
SCHEMBL4820246 0.90 TACR1 (0.54) TACR1TACR3CETP
SCHEMBL5213787 0.90 TACR1 (0.54) TACR1TACR3CETP
SCHEMBL13756728 0.85 TACR1 (0.53) TACR1TACR3CETPRHOA
SCHEMBL13756722 0.84 TACR1 (0.57) TACR1TACR3CETPRHOA
SCHEMBL12809148 0.84 TACR1 (0.53) TACR1TACR3CETPRHOA
SCHEMBL12809094 0.83 TACR1 (0.60) TACR1TACR3CETP

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1581517-B1 SUBSTITUTED 1-PIPERIDIN-4-YL-4-AZETIDIN-3-YL-PIPERAZINE DERIVATIVES AND THEIR USE AS NEUROKININ ANTAGONISTS JANSSEN PHARMACEUTICA NV (BE) 2007-02-21 — — EP claimed