Sugi Predict

Sugi Predict / Compounds / SCHEMBL7434727

SCHEMBL7434727

SCHEMBL7434727

COC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)[C@H]1CSCN1C(=O)N1CCOCC1

nearest known ligand 0.48

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ ITGA4 P13612 19/20 0.48
▸ ITGB1 P05556 17/20 0.48
▸ ITGB7 P26010 2/20 0.44
▸ ITGA2 P17301 1/20 0.42
▸ ALDH1A1 P00352 1/20 0.41

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
SCHEMBL6744229 0.89 ITGA4 (0.53) ITGA4ITGB1ITGB7ITGA2ALDH1A1
SCHEMBL7423777 0.89 ITGB1 (0.51) ITGA4ITGB1ITGB7ITGA2
SCHEMBL6742321 0.88 ITGB1 (0.50) ITGA4ITGB1ITGB7ITGA2
SCHEMBL6739377 0.88 ITGB1 (0.50) ITGA4ITGB1ITGB7ITGA2
SCHEMBL6744310 0.85 ITGA4 (0.48) ITGA4ITGB1ITGB7ITGA2
SCHEMBL6740760 0.85 ITGA4 (0.48) ITGA4ITGB1ITGB7ITGA2
SCHEMBL6744901 0.85 ITGA4 (0.49) ITGA4ITGB1ITGB7ITGA2
SCHEMBL6742292 0.83 ITGB1 (0.48) ITGA4ITGB1ITGB7ITGA2
SCHEMBL6740650 0.82 ITGA4 (0.59) ITGA4ITGB1ITGB7ITGA2
SCHEMBL6742879 0.82 ITGA4 (0.51) ITGA4ITGB1ITGB7ITGA2ALDH1A1

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-1089989-A1 INHIBITORS OF ALPHA4BETA1 MEDIATED CELL ADHESION PHARMACIA & UPJOHN COMPANY (US) 2001-04-11 — — EP disclosed
WO-1999067230-A1 INHIBITORS OF α4β1 MEDIATED CELL ADHESION PHARMACIA & UPJOHN COMPANY (US) 1999-12-29 — — WO disclosed