SCHEMBL20170657

SCHEMBL20170657

COc1ccc2c3c1OC1C(=O)CC[C@@H](C31)[C@@H](NC(=O)C1CC1)C2

nearest known ligand 0.57

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
MTNR1A P48039 5/20 0.43
MTNR1B P49286 5/20 0.43
HCRTR1 O43613 3/20 0.40
LMNA P02545 1/20 0.38
EPHX2 P34913 1/20 0.37
TP53 P04637 2/20 0.35
CYP1A2 P05177 1/20 0.34
MAPT P10636 1/20 0.34
CYP2C9 P11712 1/20 0.34
ALOX15 P16050 1/20 0.34
POLB P06746 1/20 0.34
OPRM1 P35372 1/20 0.34
SMN1; SMN2 Q16637 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
SCHEMBL18473438 0.84 HCRTR1 (0.41) HCRTR1LMNAOPRM1
SCHEMBL13972294 0.84 HCRTR1 (0.41) HCRTR1LMNAOPRM1
SCHEMBL13972295 0.84 HCRTR1 (0.41) HCRTR1LMNAOPRM1
SCHEMBL12826658 0.77 OPRM1 (0.51) HCRTR1LMNAOPRM1
SCHEMBL20170600 0.73 OPRM1 (0.39) MTNR1AMTNR1BLMNAMAPTOPRM1
SCHEMBL20170645 0.73 OPRM1 (0.39) MTNR1AMTNR1BLMNAMAPTOPRM1
SCHEMBL10223357 0.70 HCRTR1 (0.43) HCRTR1OPRM1
SCHEMBL20170648 0.68 OPRM1 (0.62) MTNR1AMTNR1BLMNAOPRM1
SCHEMBL12826660 0.68 OPRM1 (0.38) LMNAMAPTOPRM1
SCHEMBL13431185 0.66 HTR1A (0.32) HCRTR1

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