SCHEMBL6875693

SCHEMBL6875693

C[C@@H]1C(=O)N[C@H](Cc2ccc(C#N)cc2)C(=O)NCCCc2ccccc2OCCN[C@@H](C2CCC2)C(=O)N1C

nearest known ligand 0.96

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
GHSR Q92847 20/20 0.96
CYP3A4 P08684 1/20 0.68
CYP2D6 P10635 1/20 0.68

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
SCHEMBL6875202 0.98 GHSR (1.00) GHSRCYP3A4CYP2D6
SCHEMBL13788309 0.89 GHSR (0.90) GHSRCYP3A4CYP2D6
SCHEMBL806190 0.89 GHSR (1.00) GHSRCYP3A4CYP2D6
SCHEMBL14011152 0.89 GHSR (1.00) GHSRCYP3A4CYP2D6
SCHEMBL804621 0.89 GHSR (1.00) GHSR
SCHEMBL805021 0.87 GHSR (1.00) GHSRCYP3A4CYP2D6
SCHEMBL6873038 0.87 GHSR (0.86) GHSRCYP3A4CYP2D6
SCHEMBL804623 0.86 GHSR (1.00) GHSR
SCHEMBL6875340 0.85 GHSR (0.82) GHSRCYP3A4CYP2D6
SCHEMBL806069 0.85 GHSR (0.89) GHSR

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
WO-2011050276-A1 METHODS OF USING MACROCYCLIC INHIBITORS OF SERINE PROTEASE ENZYMES TRANZYME PHARMA, INC. (US) 2011-04-28 WO disclosed