SCHEMBL7552133

SCHEMBL7552133

NC(=O)CNCCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCCC1

nearest known ligand 0.81

Predicted protein targets (top 2)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 20/20 0.81
ITGA4 P13612 20/20 0.81

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
SCHEMBL6627264 0.91 ITGB1 (0.81) ITGB1ITGA4
SCHEMBL14799397 0.87 ITGB1 (1.00) ITGB1ITGA4
SCHEMBL6629363 0.87 ITGB1 (1.00) ITGB1ITGA4
SCHEMBL6628051 0.86 ITGB1 (0.84) ITGB1ITGA4
SCHEMBL6628930 0.84 ITGB1 (1.00) ITGB1ITGA4
SCHEMBL6632476 0.84 ITGB1 (1.00) ITGB1ITGA4
SCHEMBL20045967 0.84 ITGB1 (0.84) ITGB1ITGA4
SCHEMBL6627822 0.84 ITGB1 (1.00) ITGB1ITGA4
SCHEMBL14818831 0.84 ITGB1 (0.80) ITGB1ITGA4
SCHEMBL6627015 0.84 ITGB1 (1.00) ITGB1ITGA4

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-1005446-A1 N-AROYLPHENYLALANINE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2000-06-07 EP disclosed
WO-1999010313-A1 N-AROYLPHENYLALANINE DERIVATIVES F.HOFFMANN-LA ROCHE AG (CH) 1999-03-04 WO disclosed