SCHEMBL3314005

SCHEMBL3314005

COc1cccc(OC)c1-c1ccc2cc(CC(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccccc3)C(=O)O)ccc2c1

nearest known ligand 0.65

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
ITGA4 P13612 18/20 0.65
ITGB7 P26010 15/20 0.65
ITGB1 P05556 9/20 0.64
ITGA5 P08648 2/20 0.57

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
SCHEMBL3317078 0.95 ITGA4 (0.57) ITGA4ITGB7ITGB1ITGA5
SCHEMBL3859283 0.92 ITGA4 (0.75) ITGA4ITGB7ITGB1ITGA5
SCHEMBL6428866 0.86 ITGB1 (0.68) ITGA4ITGB7ITGB1ITGA5
SCHEMBL6141659 0.84 ITGA4 (0.54) ITGA4ITGB7ITGB1
SCHEMBL21519794 0.83 ITGA4 (0.61) ITGA4ITGB7ITGB1ITGA5
SCHEMBL21519830 0.83 ITGA4 (0.61) ITGA4ITGB7ITGB1ITGA5
SCHEMBL21519827 0.83 ITGA4 (0.61) ITGA4ITGB7ITGB1ITGA5
SCHEMBL4627490 0.83 ITGA4 (0.49) ITGA4ITGB7ITGB1
SCHEMBL6140371 0.83 ITGA4 (0.53) ITGA4ITGB7ITGB1
SCHEMBL5686827 0.82 ITGA4 (0.79) ITGA4ITGB7ITGB1ITGA5

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100105681-A1 2,6-QUINOLINYL AND 2,6-NAPHTHYL DERIVATIVES, PROCESSES FOR PREPARING THEM AND THEIR USES AS VLA-4 INHIBITORS LASSOIE MARIE-AGNES 2010-04-29 US claimed
US-20080064720-A1 2,6-Quinolinyl And 2,6-Naphthyl Derivatives, Processes For Preparing Them And Their Uses As Vla-4 Inhibitors UCB, S.A. (BE) 2008-03-13 US claimed
EP-1501801-B1 2,6-QUINOLINYL AND 2,6-NAPHTHYL DERIVATIVES AND THEIR USE IN THE TREATMENT OF VLA-4 DEPENDENT DISEASES UCB PHARMA SA (BE) 2008-01-23 EP claimed
EP-1870402-A1 2,6-quinolinyl and 2,6-naphthyl derivatives, processes for preparing them and their uses as VLA-4 inhibitors UCB Pharma, S.A. (BE) 2007-12-26 EP claimed
US-20100105681-A1 2,6-QUINOLINYL AND 2,6-NAPHTHYL DERIVATIVES, PROCESSES FOR PREPARING THEM AND THEIR USES AS VLA-4 INHIBITORS LASSOIE MARIE-AGNES 2010-04-29 US disclosed
US-7638630-B2 Very Late Antigen-4 dependent inflammatory disease; asthma, allergic rhinitis, sinusitis, conjunctivitis, food allergy, inflammatory skin disorders, autoimmune disorders, or atherosclerosis, inflammatory skin disorder; methyl 3-[2-(2,6-dichlorophenyl)-6-quinolinyl]-2-hydroxy-2-propenoate UCB PHARMA S.A. (BE) 2009-12-29 US disclosed
US-20080064720-A1 2,6-Quinolinyl And 2,6-Naphthyl Derivatives, Processes For Preparing Them And Their Uses As Vla-4 Inhibitors UCB, S.A. (BE) 2008-03-13 US disclosed
EP-1501801-B1 2,6-QUINOLINYL AND 2,6-NAPHTHYL DERIVATIVES AND THEIR USE IN THE TREATMENT OF VLA-4 DEPENDENT DISEASES UCB PHARMA SA (BE) 2008-01-23 EP disclosed
EP-1870402-A1 2,6-quinolinyl and 2,6-naphthyl derivatives, processes for preparing them and their uses as VLA-4 inhibitors UCB Pharma, S.A. (BE) 2007-12-26 EP 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-20080064720-A1 2,6-Quinolinyl And 2,6-Naphthyl Derivatives, Processes For Preparing Them And Their Uses As Vla-4 Inhibitors VCAM1, HRH4, LTA4H ITGA4 29/4885ITGB7 1074/4885ITGB1 781/4885
US-20100105681-A1 2,6-QUINOLINYL AND 2,6-NAPHTHYL DERIVATIVES, PROCESSES FOR PREPARING THEM AND THEIR USES AS VLA-4 INHIBITORS SCN4A, NECTIN4, VPS4B ITGA4 10/4885ITGB7 786/4885ITGB1 274/4885

“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.