Sugi Predict

Sugi Predict / Compounds / SCHEMBL2313099

SCHEMBL2313099

SCHEMBL2313099

CCCCCCCCCCCCO[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)OCC(Cl)(Cl)Cl)[C@H](OC[C@H]2O[C@H](OCc3ccccc3)[C@H](NC(=O)OCC(Cl)(Cl)Cl)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OCc3ccccc3)[C@@H]2O)O[C@H](COCc2ccccc2)[C@H]1OP(=O)(OCc1ccccc1)OCc1ccccc1

nearest known ligand 0.44

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
▸ TLR4 O00206 15/20 0.44
▸ SELP P16109 1/20 0.33
▸ MCHR1 Q99705 2/20 0.33
▸ TLR2 O60603 2/20 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
SCHEMBL2310244 0.95 TLR4 (0.50) TLR4SELP
SCHEMBL2307234 0.94 TLR4 (0.48) TLR4MCHR1
SCHEMBL2312622 0.91 TLR4 (0.54) TLR4MCHR1
SCHEMBL2311290 0.90 TLR4 (0.45) TLR4SELPTLR2
SCHEMBL7717841 0.90 TLR4 (0.41) TLR4TLR2
SCHEMBL2310112 0.89 TLR4 (0.43) TLR4TLR2
SCHEMBL7714522 0.87 TLR4 (0.56) TLR4
SCHEMBL2312604 0.87 TLR4 (0.53) TLR4MCHR1
SCHEMBL2311639 0.86 TLR4 (0.53) TLR4MCHR1
SCHEMBL2313867 0.86 TLR4 (0.39) TLR4SELPMCHR1TLR2

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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