Sugi Predict

Sugi Predict / Compounds / SCHEMBL28561639

SCHEMBL28561639

SCHEMBL28561639

CS(=O)(=O)c1cccc(CC(NC(=O)C(Cc2cccc(S(C)(=O)=O)c2)N(C=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1

nearest known ligand 0.74

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
▸ ITGB2 P05107 20/20 0.74
▸ ICAM1 P05362 20/20 0.74
▸ ITGAL P20701 20/20 0.74
▸ CYP2C9 P11712 1/20 0.74

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
SCHEMBL28428010 0.94 ITGB2 (0.71) ITGB2ICAM1ITGALCYP2C9
SCHEMBL22041630 0.94 ITGB2 (0.71) ITGB2ICAM1ITGALCYP2C9
SCHEMBL28561637 0.85 ITGB2 (0.95) ITGB2ICAM1ITGALCYP2C9
Lifitegrast SCHEMBL29355715 0.85 ITGB2 (1.00) ITGB2ICAM1ITGALCYP2C9
Lifitegrast SCHEMBL2632068 0.85 ITGB2 (1.00) ITGB2ICAM1ITGALCYP2C9
Lifitegrast SCHEMBL31010393 0.85 ITGB2 (1.00) ITGB2ICAM1ITGALCYP2C9
Lifitegrast SCHEMBL13167919 0.85 ITGB2 (1.00) ITGB2ICAM1ITGALCYP2C9
Lifitegrast SCHEMBL22556043 0.85 ITGB2 (1.00) ITGB2ICAM1ITGALCYP2C9
Lifitegrast SCHEMBL29386183 0.85 ITGB2 (1.00) ITGB2ICAM1ITGALCYP2C9
SCHEMBL28400705 0.83 ITGB2 (0.57) ITGB2ICAM1ITGALCYP2C9

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
CN-112592384-A Impurity of sitagliptin, preparation method and removal method thereof 广安凯特制药有限公司 2021-04-02 — — CN disclosed
Send feedback