SCHEMBL3137989

SCHEMBL3137989

CC(C)Cc1ccc(-c2nc(-c3ccc(CN4CC(OC(=O)O)C4)cn3)no2)cc1

nearest known ligand 0.61

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
S1PR1 P21453 19/20 0.61
S1PR5 Q9H228 16/20 0.61
S1PR4 O95977 14/20 0.61
S1PR3 Q99500 5/20 0.61
MAP4K4 O95819 1/20 0.46
MINK1 Q8N4C8 1/20 0.46

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
SCHEMBL3127782 0.88 S1PR1 (0.79) S1PR1S1PR5S1PR4S1PR3MAP4K4
SCHEMBL3135332 0.86 S1PR1 (0.61) S1PR1S1PR5S1PR4S1PR3MAP4K4
SCHEMBL3136507 0.83 S1PR1 (0.59) S1PR1S1PR5S1PR4S1PR3MAP4K4
SCHEMBL3134976 0.81 S1PR1 (0.79) S1PR1S1PR5S1PR4S1PR3
SCHEMBL29151625 0.76 S1PR1 (1.00) S1PR1S1PR5S1PR4S1PR3
SCHEMBL5383882 0.76 S1PR1 (1.00) S1PR1S1PR5S1PR4S1PR3
SCHEMBL20975841 0.74 S1PR1 (0.74) S1PR1S1PR5S1PR4S1PR3
SCHEMBL3137733 0.74 S1PR1 (0.47) S1PR1S1PR5S1PR4S1PR3MAP4K4
SCHEMBL3135322 0.73 S1PR1 (0.79) S1PR1S1PR5S1PR4S1PR3MAP4K4
SCHEMBL3137868 0.73 S1PR1 (0.56) S1PR1S1PR5S1PR4S1PR3MAP4K4

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-1873153-B1 3-AZETIDINECARBOXYLIC ACID DERIVATIVES FOR USE AS IMMUNOSUPPRESSANTS DAIICHI SANKYO CO LTD (JP) 2010-07-07 EP claimed