SCHEMBL6530895

SCHEMBL6530895

COc1cccc(OC)c1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O

nearest known ligand 0.78

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 20/20 0.78
ITGA4 P13612 20/20 0.78
ITGB7 P26010 2/20 0.64
ITGA2 P17301 1/20 0.64

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
SCHEMBL7546396 0.85 ITGB1 (0.66) ITGB1ITGA4ITGB7ITGA2
SCHEMBL29646297 0.85 ITGB1 (0.88) ITGB1ITGA4ITGB7ITGA2
SCHEMBL6530545 0.84 ITGB1 (0.71) ITGB1ITGA4ITGB7ITGA2
SCHEMBL6509079 0.83 ITGB1 (0.84) ITGB1ITGA4ITGB7ITGA2
SCHEMBL6516719 0.83 ITGB1 (0.59) ITGB1ITGA4ITGB7
SCHEMBL7261176 0.82 ITGB1 (0.57) ITGB1ITGA4
SCHEMBL6518236 0.82 ITGB1 (0.52) ITGB1ITGA4
SCHEMBL6510378 0.82 ITGA4 (0.71) ITGB1ITGA4
SCHEMBL7246708 0.82 ITGA4 (0.77) ITGB1ITGA4ITGB7ITGA2
SCHEMBL7260512 0.81 ITGB1 (0.77) ITGB1ITGA4ITGB7ITGA2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1056714-B1 PHENYLALANINE DERIVATIVES AS INHIBITORS OF ALPHA4 INTEGRINS CELLTECH THERAPEUTICS LTD (GB) 2004-08-11 EP claimed
US-20030166691-A1 Phenylalanine derivatives ARCHIBALD SARAH CATHERINE (GB) 2003-09-04 US claimed
US-6555562-B1 2-Carboxybenzoyl-(N'-3,5-dichloroisonicotinoyl)-L-4aminophenyl alanine, for example; inhibit the binding of alpha-4 integrins to their ligands, use to treat immune or inflammatory disorders CELLTECH R&D LIMITED (GB) 2003-04-29 US claimed
US-20050215598-A1 Phenylalanine derivatives CELLTECH R&D LTD. (GB) 2005-09-29 US disclosed
EP-1056714-B1 PHENYLALANINE DERIVATIVES AS INHIBITORS OF ALPHA4 INTEGRINS CELLTECH THERAPEUTICS LTD (GB) 2004-08-11 EP disclosed
US-20030166691-A1 Phenylalanine derivatives ARCHIBALD SARAH CATHERINE (GB) 2003-09-04 US disclosed
US-6555562-B1 2-Carboxybenzoyl-(N'-3,5-dichloroisonicotinoyl)-L-4aminophenyl alanine, for example; inhibit the binding of alpha-4 integrins to their ligands, use to treat immune or inflammatory disorders CELLTECH R&D LIMITED (GB) 2003-04-29 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-20030166691-A1 Phenylalanine derivatives VCAM1, PAH, ITGB4 ITGB1 6/4885ITGA4 4/4885ITGB7 19/4885
US-20050215598-A1 Phenylalanine derivatives PAH, ITGB4, VCAM1 ITGB1 7/4885ITGA4 4/4885ITGB7 27/4885

“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.