SCHEMBL6196272

SCHEMBL6196272

CC(C)c1ccccc1-c1c(/C=C/C(=O)NCCC2CCCN2C)ccc(Sc2ccc(/C=C/C(=O)NCCC3CCCN3C)c(-c3ccccc3C(C)C)c2[N+](=O)[O-])c1[N+](=O)[O-]

nearest known ligand 0.41

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
CHRM3 P20309 1/20 0.38
ITGB2 P05107 12/20 0.37
ICAM1 P05362 12/20 0.37
ITGAL P20701 12/20 0.37
ACKR3 P25106 1/20 0.37
BCHE P06276 1/20 0.35
ACHE P22303 1/20 0.35
LMNA P02545 1/20 0.34
MAPT P10636 1/20 0.34
CHRNB2 P17787 1/20 0.33
CHRNA4 P43681 1/20 0.33
POLR1A O95602 1/20 0.33

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
SCHEMBL6220006 0.85 CHRM3 (0.39) CHRM3ACKR3BCHEACHECHRNB2
SCHEMBL6198324 0.81 ITGB2 (0.54) ITGB2ICAM1ITGAL
SCHEMBL6196279 0.80 ITGB2 (0.61) ITGB2ICAM1ITGAL
SCHEMBL6198675 0.79 ITGB2 (0.39) ITGB2ICAM1ITGAL
SCHEMBL6200342 0.78 ITGB2 (0.49) ITGB2ICAM1ITGAL
SCHEMBL6195753 0.77 ITGB2 (0.42) ITGB2ICAM1ITGAL
SCHEMBL6198036 0.77 ITGB2 (0.52) ITGB2ICAM1ITGALMAPT
SCHEMBL6199640 0.76 ITGB2 (0.61) ITGB2ICAM1ITGALMAPT
SCHEMBL6200706 0.76 MAPT (0.42) ITGB2ICAM1ITGALMAPT
SCHEMBL6198024 0.75 ITGAL (0.65) ITGB2ICAM1ITGALMAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20050250768-A1 Cell adhesion-inhibiting antiinflammatory and immune-suppressive compounds ABBOTT LABORATORIES 2005-11-10 US claimed
US-6878700-B1 Cell adhesion-inhibiting antiinflammatory and immune-suppressive compounds ABBOTT LABORATORIES (US) 2005-04-12 US claimed
US-20040116518-A1 Cell adhesion-inhibiting antiinflammatory and immune-suppressive compounds ABBOTT LABORATORIES 2004-06-17 US claimed
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
US-20050250768-A1 Cell adhesion-inhibiting antiinflammatory and immune-suppressive compounds ABBOTT LABORATORIES 2005-11-10 US disclosed
EP-1140814-B1 CELL ADHESION-INHIBITING ANTIINFLAMMATORY AND IMMUNE-SUPPRESSIVE COMPOUNDS ABBOTT LAB (US) 2005-05-25 EP 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
EP-1481968-A2 Cell adhesion-inhibiting anti-inflammatory and immune-suppressive compounds Abbott Laboratories (US) 2004-12-01 EP disclosed
US-20040116518-A1 Cell adhesion-inhibiting antiinflammatory and immune-suppressive compounds ABBOTT LABORATORIES 2004-06-17 US disclosed
EP-1165505-A1 CELL ADHESION-INHIBITING ANTIINFLAMMATORY AND IMMUNE-SUPPRESSIVE COMPOUNDS ABBOTT LABORATORIES (US) 2002-01-02 EP disclosed
EP-1140814-A2 CELL ADHESION-INHIBITING ANTIINFLAMMATORY AND IMMUNE-SUPPRESSIVE COMPOUNDS ABBOTT LABORATORIES (US) 2001-10-10 EP disclosed
WO-2000059880-A1 CELL ADHESION-INHIBITING ANTIINFLAMMATORY AND IMMUNE-SUPPRESSIVE COMPOUNDS ABBOTT LABORATORIES (US) 2000-10-12 WO disclosed
WO-2000039081-A2 CELL ADHESION-INHIBITING ANTIINFLAMMATORY AND IMMUNE-SUPPRESSIVE COMPOUNDS ABBOTT LABORATORIES (US) 2000-07-06 WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20050250768-A1 Cell adhesion-inhibiting antiinflammatory and immune-suppressive compounds ICAM1, VCAM1, EPCAM CHRM3 2391/4885ITGB2 32/4885ICAM1 1/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.