SCHEMBL3939890

SCHEMBL3939890

CC(Nc1nc(NCc2ccccc2)nc(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)O)n1)c1ccccc1

nearest known ligand 0.53

Predicted protein targets (top 2)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 20/20 0.53
ITGA4 P13612 20/20 0.53

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
SCHEMBL3945151 0.92 ITGB1 (0.52) ITGB1ITGA4
SCHEMBL3936301 0.91 ITGB1 (0.55) ITGB1ITGA4
SCHEMBL3940352 0.89 ITGB1 (0.50) ITGB1ITGA4
SCHEMBL3934923 0.89 ITGB1 (0.62) ITGB1ITGA4
SCHEMBL3936194 0.89 ITGB1 (0.62) ITGB1ITGA4
SCHEMBL3934878 0.85 CA1 (0.57) ITGB1ITGA4
SCHEMBL3938671 0.85 ITGB1 (0.51) ITGB1ITGA4
SCHEMBL3934947 0.84 ITGB1 (0.56) ITGB1ITGA4
SCHEMBL3932409 0.84 ITGB1 (0.61) ITGB1ITGA4
SCHEMBL3938600 0.84 ITGB1 (0.53) 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 11 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

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 ITGB1 32/4885ITGA4 9/4885
US-20030144328-A1 Compounds which inhibit leukocyte adhesion mediated by VLA-4 VCAM1, ICAM1, CD4 ITGB1 32/4885ITGA4 9/4885

“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.