SCHEMBL3934878

SCHEMBL3934878

CN(C)C(=O)Oc1ccc(C[C@H](Nc2nc(NCc3ccccc3)nc(NCc3ccc(S(N)(=O)=O)cc3)n2)C(=O)O)cc1

nearest known ligand 0.57

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
CA1 P00915 8/20 0.57
CA2 P00918 8/20 0.57
CA9 Q16790 8/20 0.57
CA12 O43570 6/20 0.57
CA14 Q9ULX7 6/20 0.57
ITGB1 P05556 11/20 0.51
ITGA4 P13612 11/20 0.51

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
SCHEMBL3934329 0.92 CA2 (0.56) CA1CA2CA9CA12CA14
SCHEMBL3935081 0.89 CA1 (0.58) CA1CA2CA9CA12CA14
SCHEMBL3935370 0.89 CA1 (0.51) CA1CA2CA9CA12CA14
SCHEMBL3945460 0.88 ITGB1 (0.54) CA1CA2CA9CA12CA14
SCHEMBL6279748 0.88 CA2 (0.51) CA1CA2CA9CA12CA14
SCHEMBL3936541 0.88 ITGB1 (0.48) CA1CA2CA9CA12CA14
SCHEMBL3935030 0.87 CA2 (0.52) CA1CA2CA9CA12CA14
SCHEMBL4014390 0.87 CA2 (0.50) CA1CA2CA9CA12CA14
SCHEMBL3939890 0.85 ITGB1 (0.53) ITGB1ITGA4
SCHEMBL3938671 0.83 ITGB1 (0.51) ITGB1ITGA4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1144384-B1 COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4 ELAN PHARM INC (US) 2007-10-31 EP claimed
US-20030144328-A1 Compounds which inhibit leukocyte adhesion mediated by VLA-4 KONRADI ANDREI W (US) 2003-07-31 US claimed
US-6479492-B1 TREATMENT OF INFLAMMATORY DISEASES IN A MAMMALIAN PATIENT ELAN PHARMACEUTICALS, INC. 2002-11-12 US claimed
EP-1144384-A1 COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4 Elan Pharmaceuticals, Inc. (US) 2001-10-17 EP claimed
WO-2000043369-A1 COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4 ELAN PHARMACEUTICALS, INC. (US) 2000-07-27 WO claimed
US-7538215-B2 Compounds which inhibit leukocyte adhesion mediated by VLA-4 ELAN PHARMACEUTICALS, INC. (US) 2009-05-26 US disclosed
EP-1144384-B1 COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4 ELAN PHARM INC (US) 2007-10-31 EP disclosed
US-20050261293-A1 Compounds which inhibit leukocyte adhesion mediated by VLA-4 WYETH 2005-11-24 US disclosed
US-6903088-B2 Compounds which inhibit leukocyte adhesion mediated by VLA-4 ELAN PHARMACEUTICALS, INC. (US) 2005-06-07 US disclosed
US-20030144328-A1 Compounds which inhibit leukocyte adhesion mediated by VLA-4 KONRADI ANDREI W (US) 2003-07-31 US disclosed
US-6479492-B1 TREATMENT OF INFLAMMATORY DISEASES IN A MAMMALIAN PATIENT ELAN PHARMACEUTICALS, INC. 2002-11-12 US disclosed
EP-1144384-A1 COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4 Elan Pharmaceuticals, Inc. (US) 2001-10-17 EP disclosed
WO-2000043369-A1 COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4 ELAN PHARMACEUTICALS, INC. (US) 2000-07-27 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 (2 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-20050261293-A1 Compounds which inhibit leukocyte adhesion mediated by VLA-4 VCAM1, ICAM1, CD4 CA1 916/4885CA2 4198/4885CA9 2934/4885
US-20030144328-A1 Compounds which inhibit leukocyte adhesion mediated by VLA-4 VCAM1, ICAM1, CD4 CA1 916/4885CA2 4198/4885CA9 2934/4885

“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.