Sugi Predict

Sugi Predict / Compounds / SCHEMBL806989

SCHEMBL806989

SCHEMBL806989

CC(CCC(=O)NCCCN1CCN(CCCn2ccc3cc([N+](=O)[O-])ccc32)CC1)C(CO[C@@H]1OC(CO)[C@H](O)C(O[C@@H](CC2CCCCC2)C(=O)O)C1OC(=O)c1ccccc1)O[C@@H]1OC(C)[C@@H](O)C(O)C1O

nearest known ligand 0.45

Predicted protein targets (top 2)

geneUniProtsupporting neighboursconfidence
▸ SELE P16581 14/20 0.45
▸ SELP P16109 8/20 0.40

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
SCHEMBL10053380 0.92 SELP (0.41) SELESELP
SCHEMBL10053373 0.91 SELE (0.51) SELESELP
SCHEMBL806882 0.90 SELE (0.51) SELESELP
SCHEMBL806993 0.89 SELE (0.49) SELESELP
SCHEMBL16378166 0.85 SELE (0.52) SELESELP
SCHEMBL806655 0.85 SELE (0.52) SELESELP
SCHEMBL10053344 0.83 SELE (0.46) SELESELP
SCHEMBL806643 0.81 SELE (0.48) SELESELP
SCHEMBL807241 0.81 SELE (0.46) SELESELP
SCHEMBL806980 0.80 SELP (0.44) SELESELP

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-2012037034-A1 E-SELECTIN ANTAGONISTS GLYCOMIMETICS, INC. (US) 2012-03-22 — — WO disclosed
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