SCHEMBL7420801

SCHEMBL7420801

COc1cc(N(C(C)=O)C(C)C2CCN(C(C)CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C

nearest known ligand 0.48

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 9/20 0.47
ITGA4 P13612 9/20 0.47
KMT2A Q03164 3/20 0.42
MEN1 O00255 2/20 0.42
GAA P10253 1/20 0.42
MAPT P10636 1/20 0.41
LPAR1 Q92633 2/20 0.40
SIGMAR1 Q99720 1/20 0.39
UBE2M P61081 2/20 0.38
DCUN1D1 Q96GG9 2/20 0.38
NPC1 O15118 1/20 0.38
RAB9A P51151 1/20 0.38
SMN1; SMN2 Q16637 1/20 0.38

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
SCHEMBL7428920 0.92 ITGB1 (0.47) ITGB1ITGA4KMT2AMEN1GAA
SCHEMBL7419948 0.89 ITGB1 (0.53) ITGB1ITGA4KMT2AMEN1GAA
SCHEMBL7422232 0.88 THRB (0.46) ITGB1ITGA4KMT2AMEN1GAA
SCHEMBL7430390 0.87 ITGB1 (0.48) ITGB1ITGA4KMT2AMEN1GAA
SCHEMBL7423048 0.86 ITGB1 (0.44) ITGB1ITGA4KMT2AMEN1GAA
SCHEMBL7429580 0.86 ITGB1 (0.47) ITGB1ITGA4KMT2AMEN1GAA
SCHEMBL7428874 0.85 ACHE (0.47) ITGB1ITGA4KMT2AMEN1GAA
SCHEMBL7427303 0.84 ITGB1 (0.47) ITGB1ITGA4KMT2AMEN1GAA
SCHEMBL7423351 0.84 ITGB1 (0.47) ITGB1ITGA4KMT2AMEN1GAA
SCHEMBL7428234 0.83 ITGB1 (0.46) ITGB1ITGA4KMT2AMEN1GAA

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