Sugi Predict

Sugi Predict / Compounds / SCHEMBL7051402

SCHEMBL7051402

SCHEMBL7051402

O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C2CCC(CC2)N1S(=O)(=O)c1ccccc1

nearest known ligand 0.79

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ ITGB1 P05556 18/20 0.79
▸ ITGA4 P13612 18/20 0.79
▸ ALDH1A1 P00352 2/20 0.57
▸ MEN1 O00255 1/20 0.51
▸ KMT2A Q03164 1/20 0.51

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
SCHEMBL7116351 1.00 ITGB1 (0.79) ITGB1ITGA4ALDH1A1MEN1KMT2A
SCHEMBL6293861 0.89 ITGB1 (0.75) ITGB1ITGA4ALDH1A1
SCHEMBL6293848 0.89 ITGB1 (1.00) ITGB1ITGA4ALDH1A1
SCHEMBL6297087 0.86 ITGB1 (0.68) ITGB1ITGA4ALDH1A1
SCHEMBL6292462 0.86 ITGA4 (1.00) ITGB1ITGA4
SCHEMBL21376381 0.85 ITGB1 (0.67) ITGB1ITGA4
SCHEMBL6297805 0.85 ITGB1 (1.00) ITGB1ITGA4
SCHEMBL19426617 0.83 ITGB1 (0.60) ITGB1ITGA4
SCHEMBL19426616 0.83 ITGB1 (0.60) ITGB1ITGA4
SCHEMBL19426780 0.81 ITGB1 (0.58) ITGB1ITGA4

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
EP-1303492-A2 AZA-BRIDGED-BICYCLIC AMINO ACID DERIVATIVES AS ALPHA 4 INTEGRIN ANTAGONISTS Ortho-McNeil Pharmaceutical, Inc. (US) 2003-04-23 — — EP disclosed
WO-2002002556-A2 AZA-BRIDGED-BICYCLIC AMINO ACID DERIVATIVES AS α4 INTEGRIN ANTAGONISTS ORTHO MCNEIL PHARMACEUTICAL, INC. (US) 2002-01-10 — — WO disclosed