SCHEMBL20170722

SCHEMBL20170722

C=C1CCC2CCc3ccc(OC)c4c3C2(C)[C@@H]1O4

nearest known ligand 0.47

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
OPRM1 P35372 12/20 0.47
OPRK1 P41145 6/20 0.39
OPRD1 P41143 6/20 0.39
MRGPRX2 Q96LB1 2/20 0.39
LMNA P02545 2/20 0.39
PDE4D Q08499 1/20 0.39
L3MBTL1 Q9Y468 1/20 0.35
ALDH1A1 P00352 1/20 0.35
CYP3A4 P08684 1/20 0.35
CYP2D6 P10635 1/20 0.35
TSHR P16473 1/20 0.35
HSD17B10 Q99714 1/20 0.35
SIGMAR1 Q99720 1/20 0.35
BLM P54132 1/20 0.35

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
SCHEMBL20170809 0.85 OPRM1 (0.64) OPRM1OPRK1OPRD1MRGPRX2LMNA
SCHEMBL20170682 0.82 OPRM1 (0.39) OPRM1OPRK1OPRD1MRGPRX2LMNA
SCHEMBL20170610 0.79 OPRM1 (0.45) OPRM1OPRK1OPRD1LMNACYP2D6
SCHEMBL20170805 0.79 OPRM1 (0.45) OPRM1OPRK1OPRD1LMNACYP2D6
SCHEMBL20170730 0.74 OPRM1 (0.49) OPRM1OPRK1OPRD1MRGPRX2LMNA
SCHEMBL20170865 0.74 OPRM1 (0.49) OPRM1OPRK1OPRD1MRGPRX2LMNA
SCHEMBL20170830 0.74 OPRM1 (0.49) OPRM1OPRK1OPRD1MRGPRX2LMNA
SCHEMBL20170646 0.71 OPRM1 (0.42) OPRM1OPRK1
SCHEMBL14679543 0.70 OPRM1 (0.50) OPRM1OPRK1OPRD1MRGPRX2LMNA
SCHEMBL14679550 0.70 OPRM1 (0.50) 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