Sugi Predict

Sugi Predict / Compounds / SCHEMBL6742879

SCHEMBL6742879

SCHEMBL6742879

NC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)[C@H]1CSCN1C(=O)OCCN1CCOCC1

nearest known ligand 0.51

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ ITGA4 P13612 19/20 0.51
▸ ITGB1 P05556 17/20 0.51
▸ ITGB7 P26010 4/20 0.44
▸ ALDH1A1 P00352 1/20 0.40
▸ ITGA2 P17301 1/20 0.39

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
SCHEMBL6740650 0.94 ITGA4 (0.59) ITGA4ITGB1ITGB7ITGA2
SCHEMBL6744229 0.93 ITGA4 (0.53) ITGA4ITGB1ITGB7ALDH1A1ITGA2
SCHEMBL6741687 0.86 ITGA4 (0.51) ITGA4
SCHEMBL7434727 0.82 ITGA4 (0.48) ITGA4ITGB1ITGB7ALDH1A1ITGA2
SCHEMBL6742321 0.81 ITGB1 (0.50) ITGA4ITGB1ITGB7ITGA2
SCHEMBL6745542 0.81 ITGA4 (0.57) ITGA4ITGB1ITGB7ITGA2
SCHEMBL6739377 0.81 ITGB1 (0.50) ITGA4ITGB1ITGB7ITGA2
SCHEMBL6741663 0.81 ITGA4 (0.57) ITGA4ITGB1ITGB7ITGA2
SCHEMBL6739164 0.80 ITGA4 (0.53) ITGA4ITGB1ITGB7ITGA2
SCHEMBL7423777 0.79 ITGB1 (0.51) ITGA4ITGB1ITGB7ITGA2

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
US-6685617-B1 4-(((-1-CARBOXY-2-(4-((2,6-DICHLOROBENZOYL)AMINE)PHENYL)ETHYL) AMINO)CARBONYL)-3-OXO-3-THIAZOLIDINEBUTANOIC ACID, USED AS ANTAGONISTS FOR CELLULAR ADHESION MOLECULES, AND ADMINISTERED AS ANTIINFLAMMATORY AGENTS PHARMACIA & UPJOHN COMPANY 2004-02-03 — — US disclosed