SCHEMBL20170802

SCHEMBL20170802

COC(=O)/C=C/c1cc(OC)c2c3c1C1(C)C[C@@]34C(CCC(=O)[C@H]4O2)C1NCC1CC1

nearest known ligand 0.35

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
OPRD1 P41143 14/20 0.35
OPRM1 P35372 13/20 0.35
OPRK1 P41145 13/20 0.35
LMNA P02545 1/20 0.34
PDE4D Q08499 1/20 0.34
MRGPRX2 Q96LB1 1/20 0.34
SIGMAR1 Q99720 1/20 0.33
ALDH1A1 P00352 1/20 0.30
CYP3A4 P08684 1/20 0.30
CYP2D6 P10635 1/20 0.30
TSHR P16473 1/20 0.30
HSD17B10 Q99714 1/20 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
SCHEMBL20170594 0.89 OPRM1 (0.33) OPRD1OPRM1OPRK1LMNAPDE4D
SCHEMBL20170876 0.85 OPRM1 (0.36) OPRD1OPRM1OPRK1LMNAPDE4D
SCHEMBL20170598 0.83 OPRM1 (0.38) OPRD1OPRM1OPRK1LMNAPDE4D
SCHEMBL12944956 0.79 OPRD1 (0.41) OPRD1OPRM1OPRK1LMNAPDE4D
SCHEMBL20170851 0.76 GAA (0.34)
SCHEMBL17284782 0.73 OPRD1 (0.48) OPRD1OPRM1OPRK1LMNAPDE4D
SCHEMBL22058341 0.73 OPRD1 (0.48) OPRD1OPRM1OPRK1LMNAPDE4D
SCHEMBL12646221 0.73 OPRD1 (0.48) OPRD1OPRM1OPRK1LMNAPDE4D
SCHEMBL18473433 0.73 OPRD1 (0.48) OPRD1OPRM1OPRK1LMNAPDE4D
SCHEMBL18458097 0.72 OPRD1 (0.48) OPRD1OPRM1OPRK1LMNAPDE4D

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