Sugi Predict

Sugi Predict / Compounds / SCHEMBL6310946

SCHEMBL6310946

SCHEMBL6310946

O=C(/C=C/c1c(-c2ccccc2N2CCCC(C(=O)O)C2)cc(Sc2cc(-c3ccccc3N3CCCC(C(=O)O)C3)c(/C=C/C(=O)NCCCN3CCCC3=O)c(Cl)c2Cl)c(Cl)c1Cl)NCCCN1CCCC1=O

nearest known ligand 0.59

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ ITGB2 P05107 16/20 0.59
▸ ICAM1 P05362 16/20 0.59
▸ ITGAL P20701 16/20 0.59
▸ RAB9A P51151 1/20 0.38
▸ RXFP1 Q9HBX9 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
SCHEMBL6309016 0.89 ITGB2 (0.57) ITGB2ICAM1ITGAL
SCHEMBL6310956 0.85 ITGB2 (0.70) ITGB2ICAM1ITGAL
SCHEMBL6199684 0.81 ITGB2 (0.56) ITGB2ICAM1ITGALRAB9ARXFP1
SCHEMBL6309030 0.78 ITGB2 (0.63) ITGB2ICAM1ITGAL
SCHEMBL6309589 0.76 ITGB2 (0.38) ITGB2ICAM1ITGAL
SCHEMBL6310919 0.76 ITGB2 (0.71) ITGB2ICAM1ITGALRAB9ARXFP1
SCHEMBL6439738 0.74 ITGB2 (1.00) ITGB2ICAM1ITGAL
SCHEMBL6439742 0.74 ITGB2 (1.00) ITGB2ICAM1ITGAL
SCHEMBL30227629 0.74 ITGB2 (1.00) ITGB2ICAM1ITGAL
SCHEMBL6199457 0.72 ITGB2 (0.51) ITGB2ICAM1ITGALRAB9ARXFP1

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
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