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Sugi Predict / Compounds / SCHEMBL2314049

SCHEMBL2314049

SCHEMBL2314049

CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OP(=O)(OCc3ccccc3)OCc3ccccc3)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H]2NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1

nearest known ligand 0.58

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
▸ TLR4 O00206 19/20 0.58
▸ LY96 Q9Y6Y9 1/20 0.40
▸ SELP P16109 1/20 0.39

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
SCHEMBL2306482 1.00 TLR4 (0.58) TLR4LY96SELP
SCHEMBL18789816 0.98 TLR4 (0.57) TLR4LY96SELP
SCHEMBL2307147 0.95 TLR4 (0.53) TLR4LY96SELP
SCHEMBL7714520 0.94 TLR4 (0.60) TLR4LY96SELP
SCHEMBL2313810 0.92 TLR4 (0.52) TLR4LY96SELP
SCHEMBL2796027 0.92 TLR4 (0.52) TLR4SELP
SCHEMBL2795892 0.92 TLR4 (0.50) TLR4SELP
SCHEMBL2795891 0.92 TLR4 (0.50) TLR4SELP
SCHEMBL25413774 0.92 TLR4 (0.63) TLR4SELP
SCHEMBL25413780 0.92 TLR4 (0.63) TLR4SELP

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1232168-B1 SYNTHETIC LIPID-A ANALOGS AND USES THEREOF ONCOTHYREON INC (US) 2011-08-03 — — EP disclosed
EP-1232168-A2 SYNTHETIC LIPID-A ANALOGS AND USES THEREOF BIOMIRA, INC. (CA) 2002-08-21 — — EP disclosed
WO-2001036433-A2 SYNTHETIC LIPID-A ANALOGS AND USES THEREOF BIOMIRA, INC. (CA) 2001-05-25 — — WO disclosed
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