SCHEMBL4879031

SCHEMBL4879031

O=C(O)C(O)C(O[C@@]1(c2ccccc2)NCCc2ccccc21)C(=O)O

nearest known ligand 0.39

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
KIF11 P52732 11/20 0.39
EDNRB P24530 1/20 0.39
EDNRA P25101 1/20 0.39
HDAC9 Q9UKV0 1/20 0.35
MEN1 O00255 3/20 0.32
SLC6A2 P23975 1/20 0.31
SLC6A4 P31645 1/20 0.31

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
SCHEMBL1668272 0.81 EDNRB (0.38) KIF11EDNRBEDNRAHDAC9MEN1
SCHEMBL1477982 0.81 EDNRB (0.38) KIF11EDNRBEDNRAHDAC9MEN1
SCHEMBL1695321 0.78 HDAC9 (0.40) KIF11EDNRBEDNRAHDAC9MEN1
SCHEMBL4630185 0.78 HDAC9 (0.40) KIF11EDNRBEDNRAHDAC9MEN1
SCHEMBL28476847 0.76 KIF11 (0.37) KIF11EDNRBEDNRAHDAC9
SCHEMBL28476843 0.76 KIF11 (0.37) KIF11EDNRBEDNRAHDAC9
SCHEMBL19644421 0.68 MEN1 (0.40) MEN1
SCHEMBL3732088 0.67 HDAC9 (0.43) KIF11EDNRBEDNRAHDAC9MEN1
SCHEMBL27956103 0.67 HDAC9 (0.43) KIF11EDNRBEDNRAHDAC9MEN1
SCHEMBL1404156 0.65 HDAC9 (0.41) KIF11EDNRBEDNRAHDAC9MEN1

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 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1922308-A2 PROCESSES FOR OPTICAL RESOLUTION OF 1-PHENYL-1,2,3,4-TETRAHYDROISOQUINOLINE Teva Pharmaceutical Industries Ltd. (IL) 2008-05-21 EP disclosed
WO-2008019055-A2 PROCESSES FOR OPTICAL RESOLUTION OF 1-PHENYL-1,2,3,4-TETRAHYDROISOQUINOLINE TEVA PHARMACEUTICAL INDUSTRIES LTD. (IL) 2008-02-14 WO disclosed