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SCHEMBL2829998

SCHEMBL2829998

CCn1nc(-c2nc(-c3cc(C)c(C(CCN)C(N)Cc4ccc(-c5noc(-c6nn(CC)c7c6CCC(C)(C)C7)n5)c(C)c4)c(C)c3)no2)c2c1CC(C)(C)CC2

nearest known ligand 0.32

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
▸ S1PR1 P21453 6/20 0.32
▸ S1PR3 Q99500 4/20 0.32
▸ S1PR5 Q9H228 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
SCHEMBL2467453 0.84 S1PR1 (0.36) S1PR1S1PR3S1PR5
SCHEMBL2829999 0.84 S1PR1 (0.34) S1PR1S1PR3S1PR5
SCHEMBL2473493 0.83 S1PR1 (0.37) S1PR1S1PR3S1PR5
SCHEMBL13262673 0.79 S1PR1 (0.34) S1PR1S1PR3S1PR5
SCHEMBL2469789 0.78 S1PR1 (0.33) S1PR1S1PR3S1PR5
SCHEMBL2473926 0.78 S1PR1 (0.41) S1PR1S1PR3S1PR5
SCHEMBL2459813 0.77 S1PR1 (0.37) S1PR1S1PR3S1PR5
SCHEMBL2470325 0.77 S1PR1 (0.49) S1PR1S1PR3S1PR5
SCHEMBL2458148 0.77 S1PR1 (0.37) S1PR1S1PR3
SCHEMBL2474440 0.77 S1PR1 (0.36) S1PR1S1PR3S1PR5

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
WO-2010072352-A1 1, 2, 4 -OXADIAZOLE DERIVATIVES AND THEIR THERAPEUTIC USE ALMIRALL S.A. (ES) 2010-07-01 — — WO claimed