SCHEMBL20170592

SCHEMBL20170592

COc1ccc2c3c1O[C@@H]1C(NC(C)=O)CCC(CC2)C31

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MTNR1A P48039 7/20 0.40
MTNR1B P49286 7/20 0.40
NQO2 P16083 1/20 0.40
LMNA P02545 3/20 0.36
CYP2C9 P11712 2/20 0.36
TSHR P16473 2/20 0.36
TUBB1 Q9H4B7 2/20 0.36
MITF O75030 1/20 0.36
KMT2A Q03164 1/20 0.36
GMNN O75496 1/20 0.36
SLC22A3 O75751 1/20 0.36
TUBB4A P04350 1/20 0.36
TP53 P04637 1/20 0.36
CYP1A2 P05177 1/20 0.36
TUBB P07437 1/20 0.36
CYP3A4 P08684 1/20 0.36
TUBA3C P0DPH7 1/20 0.36
CYP2D6 P10635 1/20 0.36
PIM1 P11309 1/20 0.36
CASP1 P29466 1/20 0.36

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
SCHEMBL20170684 0.86 MTNR1A (0.34) MTNR1AMTNR1BNPSR1
SCHEMBL20170672 0.85 OPRD1 (0.37) MTNR1AMTNR1BLMNACYP2C9TUBB1
SCHEMBL20170753 0.82 GABRA1 (0.39) MTNR1AMTNR1BNQO2LMNAKDM4E
SCHEMBL20170738 0.82 HTR1A (0.40) MTNR1AMTNR1BNQO2KMT2ACYP1A2
SCHEMBL20170652 0.80 OPRM1 (0.37) MTNR1AMTNR1BNQO2HCRTR1
SCHEMBL20170607 0.80 OPRM1 (0.37) MTNR1AMTNR1BNQO2HCRTR1
SCHEMBL20170728 0.80 OPRM1 (0.37) MTNR1AMTNR1BNQO2HCRTR1
SCHEMBL20170612 0.78 ADRA1A (0.35)
SCHEMBL20170605 0.78 ADRA1A (0.35)
SCHEMBL20170645 0.72 OPRM1 (0.39) MTNR1AMTNR1BNQO2LMNATUBB1

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