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Sugi Predict / Compounds / SCHEMBL13344598

SCHEMBL13344598

SCHEMBL13344598

O=C(N[C@@H](CNC(=O)C1CCN(C(=O)OCCNC2=NCCN2)CC1)C(=O)O)OCc1ccccc1

nearest known ligand 0.57

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
▸ ITGB3 P05106 17/20 0.57
▸ ITGAV P06756 13/20 0.57
▸ ITGA2B P08514 7/20 0.52
▸ HTT P42858 1/20 0.45
▸ NPC1 O15118 1/20 0.45
▸ RAB9A P51151 1/20 0.45
▸ SMN1; SMN2 Q16637 1/20 0.45
▸ MALT1 Q9UDY8 1/20 0.44

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
SCHEMBL13344587 0.90 ITGB3 (0.58) ITGB3ITGAVITGA2B
SCHEMBL5755977 0.89 ITGB3 (0.60) ITGB3ITGAVITGA2BMALT1
SCHEMBL3541169 0.87 ITGB3 (0.55) ITGB3ITGAVITGA2BMALT1
SCHEMBL3536943 0.86 ITGB3 (0.53) ITGB3ITGAVITGA2BMALT1
SCHEMBL13369222 0.85 ITGB3 (0.52) ITGB3ITGAVITGA2BMALT1
SCHEMBL3545917 0.85 ITGB3 (0.53) ITGB3ITGAVITGA2B
SCHEMBL13344621 0.85 ITGB3 (0.52) ITGB3ITGAVITGA2BMALT1
SCHEMBL13344627 0.84 ITGB3 (0.57) ITGB3ITGAVITGA2B
SCHEMBL29262108 0.84 ITGB3 (0.57) ITGB3ITGAVITGA2B
SCHEMBL13344616 0.83 ITGB3 (0.54) ITGB3ITGAVITGA2BMALT1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7718673-B2 Isonipecotamides for the treatment of integrin-mediated disorders ORTHO-MCNEIL PHARMACEUTICAL, INC. (US) 2010-05-18 — — US disclosed
US-7718673-B2 Isonipecotamides for the treatment of integrin-mediated disorders ORTHO-MCNEIL PHARMACEUTICAL, INC. (US) 2010-05-18 — — US disclosed