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SCHEMBL7540550

SCHEMBL7540550

CC(C)CC(NC(=O)Cc1ccc(N/C(=C/[N+](=O)[O-])Nc2ccccc2)cc1)C(=O)NC(CN1CCN(CC(NC(=O)CC(C)(C)C)C(=O)O)CC1)C(=O)O

nearest known ligand 0.40

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
▸ ITGB1 P05556 8/20 0.40
▸ ITGA4 P13612 8/20 0.40
▸ CTSL P07711 4/20 0.39
▸ MMP2 P08253 2/20 0.38
▸ MMP3 P08254 3/20 0.37
▸ MMP1 P03956 1/20 0.37
▸ CTSB P07858 3/20 0.37
▸ REN P00797 1/20 0.37
▸ PSMB8 P28062 1/20 0.36

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
SCHEMBL7540560 1.00 ITGB1 (0.40) ITGB1ITGA4CTSLMMP2MMP3
SCHEMBL7538310 0.95 ITGB1 (0.37) ITGB1ITGA4CTSLMMP1CTSB
SCHEMBL7538314 0.95 ITGB1 (0.37) ITGB1ITGA4CTSLMMP1CTSB
SCHEMBL7541214 0.95 ITGB1 (0.38) ITGB1ITGA4CTSLMMP2MMP3
SCHEMBL7541223 0.95 ITGB1 (0.38) ITGB1ITGA4CTSLMMP2MMP3
SCHEMBL7539722 0.94 SMN1; SMN2 (0.38) ITGB1ITGA4CTSL
SCHEMBL7545934 0.94 GRN (0.37) ITGB1ITGA4CTSLPSMB8
SCHEMBL7539713 0.94 SMN1; SMN2 (0.38) ITGB1ITGA4CTSL
SCHEMBL7544997 0.94 MMP1 (0.41) ITGB1ITGA4MMP3MMP1REN
SCHEMBL7544986 0.94 MMP1 (0.41) ITGB1ITGA4MMP3MMP1REN

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
EP-1209147-A1 CARBOXYLIC ACID DERIVATIVES AND ADHESION MOLECULE INHIBITORS CONTAINING THE SAME AS THE ACTIVE INGREDIENT TORAY INDUSTRIES, INC. (JP) 2002-05-29 — — EP disclosed
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