SCHEMBL5830331

SCHEMBL5830331

O=C(/C=C/c1ccc(Sc2ccc(/C=C/C(=O)NCCCN3CCCC3=O)c(-c3ccc(Cl)cc3Cl)c2[N+](=O)[O-])c([N+](=O)[O-])c1-c1ccc(Cl)cc1Cl)NCCCN1CCCC1=O

nearest known ligand 0.69

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ITGB2 P05107 12/20 0.69
ICAM1 P05362 12/20 0.69
ITGAL P20701 12/20 0.69
KMT2A Q03164 4/20 0.47
LMNA P02545 2/20 0.45
MEN1 O00255 2/20 0.41
L3MBTL1 Q9Y468 1/20 0.41
CYP1A2 P05177 1/20 0.41
CYP3A4 P08684 1/20 0.41
CYP2C19 P33261 1/20 0.41
USP2 O75604 1/20 0.40
RECQL P46063 1/20 0.40
RAB9A P51151 1/20 0.40
MAPT P10636 1/20 0.40
HTT P42858 1/20 0.40

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
SCHEMBL5830524 0.89 ITGB2 (0.72) ITGB2ICAM1ITGALKMT2ALMNA
SCHEMBL5830254 0.88 ITGB2 (0.70) ITGB2ICAM1ITGALKMT2ALMNA
SCHEMBL5829930 0.88 ITGB2 (0.70) ITGB2ICAM1ITGALKMT2ALMNA
SCHEMBL6198324 0.83 ITGB2 (0.54) ITGB2ICAM1ITGALKMT2AL3MBTL1
SCHEMBL5830335 0.82 ITGB2 (1.00) ITGB2ICAM1ITGALKMT2ALMNA
SCHEMBL5830529 0.79 ITGB2 (1.00) ITGB2ICAM1ITGALKMT2ALMNA
SCHEMBL6197272 0.79 ITGB2 (0.51) ITGB2ICAM1ITGALKMT2AL3MBTL1
SCHEMBL7662351 0.77 ITGB2 (0.86) ITGB2ICAM1ITGALKMT2AL3MBTL1
SCHEMBL5829935 0.76 ITGB2 (1.00) ITGB2ICAM1ITGALKMT2ALMNA
SCHEMBL5830259 0.76 ITGB2 (1.00) ITGB2ICAM1ITGALKMT2ALMNA

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 6 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1140814-B1 CELL ADHESION-INHIBITING ANTIINFLAMMATORY AND IMMUNE-SUPPRESSIVE COMPOUNDS ABBOTT LAB (US) 2005-05-25 EP claimed
US-6878700-B1 Cell adhesion-inhibiting antiinflammatory and immune-suppressive compounds ABBOTT LABORATORIES (US) 2005-04-12 US claimed
US-RE39197-E1 Cell adhesion-inhibiting antiinflammatory and immune-suppressive compounds ABBOTT LABORATORIES (US) 2006-07-18 US disclosed
US-6878700-B1 Cell adhesion-inhibiting antiinflammatory and immune-suppressive compounds ABBOTT LABORATORIES (US) 2005-04-12 US disclosed
US-6867203-B2 Cell adhesion-inhibiting antiinflammatory and immune-suppressive compounds ABBOTT LABORATORIES (US) 2005-03-15 US disclosed
US-20040116518-A1 Cell adhesion-inhibiting antiinflammatory and immune-suppressive compounds ABBOTT LABORATORIES 2004-06-17 US disclosed