SCHEMBL5829927

SCHEMBL5829927

C=C(C(=O)NCCCN1CCCC1=O)c1ccc(Sc2ccc(Cl)cc2Cl)c(N)c1

nearest known ligand 0.68

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ITGB2 P05107 7/20 0.68
ICAM1 P05362 7/20 0.68
ITGAL P20701 7/20 0.68
KMT2A Q03164 6/20 0.53
LMNA P02545 1/20 0.50
MEN1 O00255 2/20 0.46
CYP1A2 P05177 1/20 0.46
CYP3A4 P08684 1/20 0.46
CYP2C19 P33261 1/20 0.46
USP2 O75604 2/20 0.45
RECQL P46063 1/20 0.45
RAB9A P51151 3/20 0.44
SMN1; SMN2 Q16637 2/20 0.43
NPC1 O15118 2/20 0.43
HPGD P15428 1/20 0.42

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
SCHEMBL5830523 0.94 ITGB2 (0.65) ITGB2ICAM1ITGALKMT2ALMNA
SCHEMBL5830251 0.90 ITGB2 (0.68) ITGB2ICAM1ITGALKMT2ALMNA
SCHEMBL5830329 0.87 ITGB2 (0.70) ITGB2ICAM1ITGALKMT2ALMNA
SCHEMBL6198619 0.83 ITGB2 (0.57) ITGB2ICAM1ITGALKMT2ALMNA
SCHEMBL5829935 0.81 ITGB2 (1.00) ITGB2ICAM1ITGALKMT2ALMNA
SCHEMBL6196917 0.78 ITGB2 (0.49) ITGB2ICAM1ITGALKMT2AMEN1
SCHEMBL6310641 0.76 ITGB2 (0.48) ITGB2ICAM1ITGALKMT2ALMNA
SCHEMBL5830529 0.76 ITGB2 (1.00) ITGB2ICAM1ITGALKMT2ALMNA
SCHEMBL5830370 0.73 ITGB2 (0.54) ITGB2ICAM1ITGALKMT2ARAB9A
SCHEMBL5830219 0.73 ITGB2 (0.59) ITGB2ICAM1ITGAL

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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