SCHEMBL20170707

SCHEMBL20170707

CCOC(=O)N(C)C1C2CCC(=O)C[C@]23CC1(C)c1c(Br)cc(OC)c(O)c13

nearest known ligand 0.35

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
GAA P10253 5/20 0.35
MEN1 O00255 1/20 0.32
ALDH1A1 P00352 1/20 0.32
PKM P14618 1/20 0.32
KMT2A Q03164 1/20 0.32
ERN1 O75460 1/20 0.31
CA1 P00915 2/20 0.31
CA2 P00918 2/20 0.31
CA9 Q16790 2/20 0.31
CA12 O43570 1/20 0.31
USP2 O75604 1/20 0.30
LMNA P02545 1/20 0.30
TSHR P16473 1/20 0.30
SMN1; SMN2 Q16637 1/20 0.30
KDM4E B2RXH2 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
SCHEMBL20170718 0.84 GAA (0.36) GAAALDH1A1SMN1; SMN2
SCHEMBL12945025 0.76 GAA (0.38) GAAMEN1ALDH1A1PKMKMT2A
SCHEMBL20170666 0.75 GAA (0.37) GAAMEN1ALDH1A1KMT2ASMN1; SMN2
SCHEMBL20170821 0.74 GAA (0.36) GAA
SCHEMBL22058862 0.73 GAA (0.35) GAAMEN1ALDH1A1PKMKMT2A
SCHEMBL20170840 0.71 GAA (0.41) GAAALDH1A1ERN1TSHRSMN1; SMN2
SCHEMBL20170711 0.69 GAA (0.39) GAA
SCHEMBL18458095 0.68 GAA (0.45) GAAMEN1ALDH1A1PKMKMT2A
SCHEMBL10222587 0.68 GAA (0.39) GAAALDH1A1SMN1; SMN2
SCHEMBL20170701 0.68 GAA (0.39) GAA

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