SCHEMBL20170641

SCHEMBL20170641

COc1ccc2c3c1O[C@@H]1CCCC(CC2)C31

nearest known ligand 0.38

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
ADRA1A P35348 4/20 0.34
NQO2 P16083 1/20 0.32
MTNR1A P48039 1/20 0.32
MTNR1B P49286 1/20 0.32
OPRM1 P35372 2/20 0.32
LMNA P02545 1/20 0.32
OPRD1 P41143 1/20 0.32
OPRK1 P41145 1/20 0.32
PDE4D Q08499 1/20 0.32
MRGPRX2 Q96LB1 1/20 0.32
HTR1A P08908 1/20 0.32

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
SCHEMBL20170669 1.00 ADRA1A (0.34) ADRA1ANQO2MTNR1AMTNR1BOPRM1
SCHEMBL20170882 0.79
SCHEMBL20170697 0.77 HTR1A (0.34) OPRM1HTR1A
SCHEMBL20170645 0.77 OPRM1 (0.39) ADRA1ANQO2MTNR1AMTNR1BOPRM1
SCHEMBL20170600 0.77 OPRM1 (0.39) ADRA1ANQO2MTNR1AMTNR1BOPRM1
SCHEMBL20170640 0.77 HTR1A (0.34) OPRM1HTR1A
SCHEMBL20170728 0.76 OPRM1 (0.37) NQO2MTNR1AMTNR1BOPRM1
SCHEMBL20170605 0.76 ADRA1A (0.35) ADRA1AHTR1A
SCHEMBL20170652 0.76 OPRM1 (0.37) NQO2MTNR1AMTNR1BOPRM1
SCHEMBL20170612 0.76 ADRA1A (0.35) ADRA1AHTR1A

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