Sugi Predict

Sugi Predict / Compounds / SCHEMBL20156256

SCHEMBL20156256

SCHEMBL20156256

CN(CCC(=O)O)C(=O)/C(C=N)=C/NCCc1ccc2c(n1)NCCC2

nearest known ligand 0.52

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ ITGB3 P05106 15/20 0.52
▸ ITGAV P06756 15/20 0.52
▸ ITGB5 P18084 9/20 0.47
▸ ITGA2B P08514 1/20 0.45
▸ CXCR4 P61073 5/20 0.43
▸ ITGB6 P18564 8/20 0.43
▸ ITGB8 P26012 8/20 0.43

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
SCHEMBL20156008 0.85 ITGAV (0.53) ITGB3ITGAVITGB5ITGA2BCXCR4
SCHEMBL20156094 0.82 ITGAV (0.49) ITGB3ITGAVITGB5ITGA2BCXCR4
SCHEMBL20156009 0.80 CXCR4 (0.47) ITGB3ITGAVITGB5CXCR4ITGB6
SCHEMBL23912918 0.79 ITGB3 (0.56) ITGB3ITGAVITGB5ITGA2BCXCR4
SCHEMBL23912903 0.77 ITGB3 (0.54) ITGB3ITGAVITGB5ITGA2BCXCR4
SCHEMBL20156054 0.77 ITGAV (0.47) ITGB3ITGAVITGA2BCXCR4ITGB6
SCHEMBL20156055 0.77 ITGAV (0.47) ITGB3ITGAVITGA2BCXCR4ITGB6
SCHEMBL22223451 0.77 ITGB3 (0.68) ITGB3ITGAVITGB5ITGA2BITGB6
SCHEMBL20156097 0.76 ITGAV (0.48) ITGB3ITGAVITGB5ITGA2BCXCR4
SCHEMBL20156359 0.76 ITGAV (0.49) ITGB3ITGAVITGB5ITGA2BCXCR4

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
WO-2018089358-A1 AZOLE AMIDES AND AMINES AS ALPHA V INTEGRIN INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2018-05-17 — — WO disclosed