Sugi Predict

Sugi Predict / Compounds / SCHEMBL7430599

SCHEMBL7430599

SCHEMBL7430599

COc1cc(CCC(=O)N2CCCN(C(=O)C3C(C(=O)O)C4CCC3(C)C4(C)C)CC2)ccc1NC(=O)Nc1ccccc1C

nearest known ligand 0.49

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
▸ ITGA4 P13612 12/20 0.49
▸ ITGB1 P05556 11/20 0.49
▸ CHEK1 O14757 1/20 0.39
▸ KMT2A Q03164 2/20 0.37
▸ MEN1 O00255 1/20 0.37
▸ LPAR1 Q92633 1/20 0.36
▸ LPAR2 Q9HBW0 1/20 0.36
▸ LPAR3 Q9UBY5 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
SCHEMBL7536531 0.93 ITGA4 (0.56) ITGA4ITGB1CHEK1KMT2AMEN1
SCHEMBL7424599 0.82 ITGA4 (0.56) ITGA4ITGB1CHEK1KMT2AMEN1
SCHEMBL7420147 0.81 ITGA4 (0.57) ITGA4ITGB1KMT2AMEN1LPAR1
SCHEMBL7421450 0.80 ITGA4 (0.55) ITGA4ITGB1KMT2AMEN1LPAR1
SCHEMBL7423581 0.78 ITGA4 (0.53) ITGA4ITGB1CHEK1KMT2AMEN1
SCHEMBL7423534 0.77 ITGA4 (0.53) ITGA4ITGB1CHEK1KMT2AMEN1
SCHEMBL7422024 0.77 ITGA4 (0.52) ITGA4ITGB1CHEK1KMT2AMEN1
SCHEMBL7426063 0.77 ITGA4 (0.52) ITGA4ITGB1CHEK1KMT2AMEN1
SCHEMBL7427189 0.77 ITGA4 (0.50) ITGA4ITGB1KMT2AMEN1
SCHEMBL7420922 0.76 ITGA4 (0.52) ITGA4ITGB1CHEK1KMT2AMEN1

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-1999054321-A1 SUBSTITUTED DIAMINES AND THEIR USE AS CELL ADHESION INHIBITORS AVENTIS PHARMA LIMITED (GB) 1999-10-28 — — WO disclosed