SCHEMBL20170609

SCHEMBL20170609

COc1cc(Br)c2c(c1OC(C)=O)[C@]13CC(=O)CCC1C(NCC1CC1)C2(C)C3

nearest known ligand 0.33

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
NR3C1 P04150 4/20 0.33
PGR P06401 3/20 0.33
AR P10275 3/20 0.33
GAA P10253 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
SCHEMBL20170874 0.89 ALOX5 (0.33) NR3C1PGRARGAA
SCHEMBL20170821 0.84 GAA (0.36) GAA
SCHEMBL20170832 0.83 NR3C1 (0.31) NR3C1PGRAR
SCHEMBL10222583 0.77 OPRM1 (0.33) GAA
SCHEMBL20170595 0.76 GAA (0.36) GAA
SCHEMBL20170666 0.76 GAA (0.37) NR3C1PGRARGAA
SCHEMBL20170664 0.75 GAA (0.36) GAA
SCHEMBL20170851 0.74 GAA (0.34) GAA
SCHEMBL12646334 0.70 OPRM1 (0.48) GAA
SCHEMBL20170598 0.69 OPRM1 (0.38)

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