SCHEMBL579508

SCHEMBL579508

Nc1ccc(Oc2ccc(CCNCc3ccccc3)cc2)cc1.O=C(O)c1ccno1

nearest known ligand 0.58

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
OPRM1 P35372 13/20 0.58
OPRD1 P41143 11/20 0.58
OPRK1 P41145 8/20 0.58
LTA4H P09960 1/20 0.52
EPHX2 P34913 1/20 0.52
GRIN2D O15399 1/20 0.51
GRIN3B O60391 1/20 0.51
SLC6A2 P23975 1/20 0.51
SLC6A3 Q01959 1/20 0.51
GRIN1 Q05586 1/20 0.51
KCNH2 Q12809 1/20 0.51
GRIN2A Q12879 1/20 0.51
GRIN2B Q13224 1/20 0.51
ROCK1 Q13464 1/20 0.51
GRIN2C Q14957 1/20 0.51
GRIN3A Q8TCU5 1/20 0.51
MEN1 O00255 1/20 0.50
KMT2A Q03164 1/20 0.50
ATM Q13315 1/20 0.50
ALDH1A1 P00352 3/20 0.47

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
SCHEMBL579506 0.90 OPRM1 (0.76) OPRM1OPRD1OPRK1LTA4HEPHX2
SCHEMBL579507 0.83 OPRM1 (0.56) OPRM1OPRD1OPRK1LTA4HEPHX2
SCHEMBL579810 0.82 LTA4H (0.68) OPRM1OPRD1OPRK1LTA4HEPHX2
SCHEMBL5751520 0.76 OPRM1 (0.58) OPRM1OPRD1OPRK1GRIN2DGRIN3B
SCHEMBL579849 0.76 OPRM1 (0.53) OPRM1OPRD1OPRK1LTA4HEPHX2
SCHEMBL9154589 0.76 LTA4H (0.79) OPRM1OPRD1OPRK1LTA4HEPHX2
SCHEMBL9081140 0.74 LTA4H (0.82) OPRM1OPRD1OPRK1LTA4HEPHX2
SCHEMBL8499156 0.74 LTA4H (0.82) OPRM1OPRD1OPRK1LTA4HEPHX2
SCHEMBL2893629 0.74 GAA (0.74) OPRM1OPRD1OPRK1LTA4HEPHX2
SCHEMBL3692341 0.74 OPRM1 (1.00) OPRM1OPRD1OPRK1LTA4HEPHX2

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-1735268-B1 OPIOID RECEPTOR ANTAGONISTS LILLY CO ELI (US) 2012-02-15 EP disclosed