Sugi Predict

Sugi Predict / Compounds / SCHEMBL534739

SCHEMBL534739

SCHEMBL534739

COCc1cc(-c2nc(-c3cccc(CN(C)CC(=O)OC(C)(C)C)c3)no2)ccc1-c1ccccc1C(F)(F)F.Cc1ccccc1-c1ccc(-c2nc(-c3cccc(COCC(=O)O)c3)no2)cc1C(F)(F)F

nearest known ligand 0.54

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
▸ S1PR1 P21453 20/20 0.54
▸ S1PR3 Q99500 2/20 0.54
▸ S1PR5 Q9H228 1/20 0.37

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
SCHEMBL409131 0.90 S1PR1 (0.48) S1PR1S1PR3
SCHEMBL2772903 0.88 S1PR1 (0.60) S1PR1S1PR3
SCHEMBL409492 0.87 S1PR1 (0.58) S1PR1S1PR3S1PR5
SCHEMBL558359 0.85 S1PR1 (0.55) S1PR1S1PR3S1PR5
SCHEMBL408932 0.85 S1PR1 (0.44) S1PR1S1PR3
SCHEMBL410476 0.84 S1PR1 (0.51) S1PR1S1PR3S1PR5
SCHEMBL2775225 0.83 S1PR1 (0.69) S1PR1S1PR3
SCHEMBL409794 0.83 S1PR1 (0.58) S1PR1S1PR3S1PR5
SCHEMBL2771888 0.83 S1PR1 (0.77) S1PR1S1PR3
SCHEMBL408025 0.82 S1PR1 (0.51) S1PR1S1PR3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2414341-A2 OXADIAZOLE DERIVATIVES Merck Serono SA (CH) 2012-02-08 — — EP disclosed
EP-2414342-A1 OXADIAZOLE DERIVATIVES Merck Serono S.A. (CH) 2012-02-08 — — EP disclosed
WO-2010115751-A2 OXADIAZOLE DERIVATIVES MERCK SERONO S.A. (CH) 2010-10-14 — — WO disclosed
WO-2010112461-A1 OXADIAZOLE DERIVATIVES MERCK SERONO S.A. (CH) 2010-10-07 — — WO disclosed