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SCHEMBL4819093

SCHEMBL4819093

O=C(c1ccsc1)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 0.59

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
▸ TACR1 P25103 12/20 0.59
▸ TACR3 P29371 1/20 0.47
▸ MGLL Q99685 1/20 0.40
▸ USP2 O75604 4/20 0.40
▸ RHOA P61586 1/20 0.39
▸ CYP3A4 P08684 2/20 0.39
▸ CYP1A2 P05177 1/20 0.39
▸ CYP2D6 P10635 1/20 0.39
▸ TSHR P16473 1/20 0.39

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
SCHEMBL5211430 1.00 TACR1 (0.59) TACR1TACR3MGLLUSP2RHOA
SCHEMBL4819104 1.00 TACR1 (0.59) TACR1TACR3MGLLUSP2RHOA
SCHEMBL13980681 0.94 TACR1 (0.60) TACR1TACR3USP2CYP3A4
SCHEMBL4817431 0.91 TACR1 (0.66) TACR1TACR3MGLLUSP2
SCHEMBL4817425 0.91 TACR1 (0.66) TACR1TACR3MGLLUSP2
SCHEMBL14017631 0.91 TACR1 (0.66) TACR1TACR3MGLLUSP2
SCHEMBL4820219 0.87 TACR1 (0.61) TACR1TACR3MGLLUSP2RHOA
SCHEMBL5211651 0.87 TACR1 (0.61) TACR1TACR3MGLLUSP2RHOA
SCHEMBL4820224 0.87 TACR1 (0.61) TACR1TACR3MGLLUSP2RHOA
SCHEMBL13145004 0.87 TACR1 (0.65) TACR1TACR3MGLLUSP2RHOA

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
US-7435736-B2 Substituted 1-piperidin-4-yl-4-azetidin-3-yl-piperazine derivatives and their use as neurokinin antagonists JANSSEN PHARMACEUTICA, N.V. (BE) 2008-10-14 — — US claimed