Sugi Predict

Sugi Predict / Compounds / SCHEMBL806988

SCHEMBL806988

SCHEMBL806988

C=N/C(=C\N(N)CCCn1ccc2cc(NC(=O)COCCOCCN)ccc21)CCCNC(=O)C1CC(C)C(O[C@@H]2OC(C)[C@@H](O)C(O)C2O)[C@H](O[C@@H]2OC(CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2OC(=O)c2ccccc2)C1

nearest known ligand 0.52

Predicted protein targets (top 2)

geneUniProtsupporting neighboursconfidence
▸ SELE P16581 19/20 0.52
▸ SELP P16109 1/20 0.32

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
SCHEMBL806990 0.88 SELE (0.58) SELESELP
SCHEMBL16378169 0.88 SELE (0.58) SELESELP
SCHEMBL806981 0.84 SELE (0.49) SELESELP
SCHEMBL16378167 0.80 SELE (0.61) SELESELP
SCHEMBL806972 0.80 SELE (0.61) SELESELP
SCHEMBL16378166 0.79 SELE (0.52) SELESELP
SCHEMBL806655 0.79 SELE (0.52) SELESELP
SCHEMBL14823286 0.78 SELE (0.64) SELESELP
SCHEMBL16378165 0.77 SELE (0.60) SELESELP
SCHEMBL806971 0.77 SELE (0.60) 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