SCHEMBL20170623

SCHEMBL20170623

COc1ccc2c3c1O[C@@H]1C(OC(C)=O)=CC[C@H]([C@@H](NC(C)=O)C2)[C@]31C

nearest known ligand 0.45

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
OPRM1 P35372 10/20 0.45
OPRK1 P41145 4/20 0.38
OPRD1 P41143 4/20 0.35
MRGPRX2 Q96LB1 3/20 0.35
LMNA P02545 1/20 0.35
PDE4D Q08499 1/20 0.35
L3MBTL1 Q9Y468 1/20 0.35
MTNR1A P48039 1/20 0.33
MTNR1B P49286 1/20 0.33
ALDH1A1 P00352 1/20 0.33

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
SCHEMBL20170773 0.81 OPRM1 (0.66) OPRM1OPRK1OPRD1MRGPRX2LMNA
SCHEMBL20170618 0.80 OPRM1 (0.48) OPRM1OPRK1OPRD1MRGPRX2LMNA
SCHEMBL16509946 0.77 OPRM1 (0.46) OPRM1OPRK1OPRD1MRGPRX2LMNA
Thebacon SCHEMBL25766 0.73 OPRD1 (0.63) OPRM1OPRK1OPRD1MRGPRX2LMNA
Thebacon SCHEMBL1649199 0.73 OPRD1 (0.63) OPRM1OPRK1OPRD1MRGPRX2LMNA
Thebacon SCHEMBL29632752 0.73 OPRD1 (0.63) OPRM1OPRK1OPRD1MRGPRX2LMNA
Thebacon SCHEMBL21304123 0.73 OPRD1 (0.63) OPRM1OPRK1OPRD1MRGPRX2LMNA
SCHEMBL12944986 0.73 OPRM1 (0.51) OPRM1OPRK1OPRD1MRGPRX2LMNA
Thebacon SCHEMBL6240045 0.73 OPRD1 (0.62) OPRM1OPRK1OPRD1MRGPRX2LMNA
SCHEMBL18457702 0.73 OPRM1 (0.51) OPRM1OPRK1OPRD1MRGPRX2LMNA

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