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SCHEMBL2485797

SCHEMBL2485797

CC1CCCCN1c1ccc(-c2nc(-c3ccc4c(c3)CNCC4)no2)cc1C#N.Cc1cc(-c2nc(-c3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC4)no2)cnc1N1CCCC1C.Cc1cc(-c2nc(-c3ccc4c(c3)CNCC4)no2)cnc1N1CCCC1C

nearest known ligand 0.65

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
▸ S1PR1 P21453 18/20 0.65
▸ KCNH2 Q12809 1/20 0.42
▸ S1PR3 Q99500 4/20 0.41
▸ TP53 P04637 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
SCHEMBL2417491 0.86 S1PR1 (0.52) S1PR1TP53
SCHEMBL2417738 0.85 S1PR1 (0.62) S1PR1KCNH2S1PR3TP53
SCHEMBL2416403 0.81 S1PR1 (1.00) S1PR1KCNH2S1PR3TP53
SCHEMBL2419121 0.79 S1PR1 (0.62) S1PR1KCNH2S1PR3TP53
SCHEMBL27844179 0.77 S1PR1 (0.57) S1PR1S1PR3TP53
SCHEMBL12277773 0.75 S1PR1 (0.79) S1PR1S1PR3TP53
SCHEMBL2415343 0.74 S1PR1 (0.68) S1PR1TP53
SCHEMBL2418066 0.72 S1PR1 (0.65) S1PR1TP53
SCHEMBL2122654 0.71 S1PR1 (0.48) S1PR1KCNH2S1PR3
SCHEMBL2123650 0.70 S1PR1 (0.49) S1PR1KCNH2S1PR3

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-2376484-A1 OXADIAZOLE FUSED HETEROCYCLIC DERIVATIVES USEFUL FOR THE TREATMENT OF MULTIPLE SCLEROSIS Merck Serono S.A. (CH) 2011-10-19 — — EP disclosed
WO-2010069949-A1 OXADIAZOLE FUSED HETEROCYCLIC DERIVATIVES USEFUL FOR THE TREATMENT OF MULTIPLE SCLEROSIS MERCK SERONO S.A. (CH) 2010-06-24 — — WO disclosed