SCHEMBL7847899

SCHEMBL7847899

C=C(C(=O)N1CCN(C(=O)OC(C)(C)C)C(CO)C1)c1ccc(Sc2ccc(C(=C)C(=O)N3CCN(C(=O)OC(C)(C)C)C(CO)C3)cc2[N+](=O)[O-])c([N+](=O)[O-])c1

nearest known ligand 0.42

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.42
LMNA P02545 3/20 0.42
RAB9A P51151 1/20 0.42
MAPT P10636 7/20 0.37
GPR119 Q8TDV5 1/20 0.36
ITGB2 P05107 2/20 0.36
ICAM1 P05362 2/20 0.36
ITGAL P20701 2/20 0.36
GAA P10253 1/20 0.36
KMT2A Q03164 3/20 0.35
MEN1 O00255 2/20 0.35
HPGD P15428 2/20 0.35
L3MBTL1 Q9Y468 2/20 0.35
POLB P06746 2/20 0.35
NPC1 O15118 1/20 0.34
KDM4E B2RXH2 1/20 0.34
SMN1; SMN2 Q16637 1/20 0.34

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
SCHEMBL6199489 0.92 ITGB2 (0.48) ALDH1A1LMNARAB9AMAPTITGB2
SCHEMBL6197412 0.86 ITGB2 (0.50) ALDH1A1LMNARAB9AMAPTITGB2
SCHEMBL7617894 0.82 ITGB2 (0.42) ALDH1A1LMNARAB9AMAPTGPR119
SCHEMBL27475640 0.81 ITGB2 (0.54) ITGB2ICAM1ITGAL
SCHEMBL6201823 0.79 ITGB2 (0.49) ALDH1A1LMNARAB9AITGB2ICAM1
SCHEMBL5830356 0.78 ITGB2 (0.50) ALDH1A1LMNARAB9AMAPTGPR119
SCHEMBL27514900 0.78 ITGB2 (0.56) ITGB2ICAM1ITGAL
SCHEMBL6198855 0.78 ITGB2 (0.48) ALDH1A1ITGB2ICAM1ITGALKMT2A
SCHEMBL6196430 0.78 ITGB2 (0.49) ALDH1A1LMNARAB9AITGB2ICAM1
SCHEMBL6197324 0.77 ITGB2 (0.52) ALDH1A1LMNARAB9AITGB2ICAM1

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-1140814-A2 CELL ADHESION-INHIBITING ANTIINFLAMMATORY AND IMMUNE-SUPPRESSIVE COMPOUNDS ABBOTT LABORATORIES (US) 2001-10-10 EP claimed
WO-2000039081-A2 CELL ADHESION-INHIBITING ANTIINFLAMMATORY AND IMMUNE-SUPPRESSIVE COMPOUNDS ABBOTT LABORATORIES (US) 2000-07-06 WO claimed