SCHEMBL20170684

SCHEMBL20170684

CC(=O)NC1CCC2CCc3ccc(C)c4c3C2[C@@H]1O4

nearest known ligand 0.34

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
MTNR1A P48039 9/20 0.34
MTNR1B P49286 9/20 0.34
CA12 O43570 1/20 0.32
CA1 P00915 1/20 0.32
CA2 P00918 1/20 0.32
CA7 P43166 1/20 0.32
CA9 Q16790 1/20 0.32
CA14 Q9ULX7 1/20 0.32
HTR1A P08908 2/20 0.30
DRD2 P14416 2/20 0.30
SMN1; SMN2 Q16637 1/20 0.30
NPSR1 Q6W5P4 1/20 0.30
OPRM1 P35372 2/20 0.30
OPRD1 P41143 2/20 0.30
OPRK1 P41145 2/20 0.30

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
SCHEMBL20170672 0.89 OPRD1 (0.37) MTNR1AMTNR1BCA12CA1CA2
SCHEMBL20170592 0.86 MTNR1A (0.40) MTNR1AMTNR1BNPSR1
SCHEMBL20170836 0.69 L3MBTL1 (0.31)
SCHEMBL20170753 0.68 GABRA1 (0.39) MTNR1AMTNR1BDRD2
SCHEMBL20170868 0.65
SCHEMBL23132545 0.64
SCHEMBL20170740 0.64
SCHEMBL20170728 0.64 OPRM1 (0.37) MTNR1AMTNR1BOPRM1
SCHEMBL20170652 0.64 OPRM1 (0.37) MTNR1AMTNR1BOPRM1
SCHEMBL20170605 0.62 ADRA1A (0.35) HTR1ADRD2

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-2453895-B1 (+) - MORPHINANS AS ANTAGONISTS OF TOLL-LIKE RECEPTOR 9 AND THERAPEUTIC USES THEREOF MALLINCKRODT LLC (US) 2018-05-23 EP disclosed