SCHEMBL6512072

SCHEMBL6512072

O=C(O)c1ccccc1C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cncc2Cl)cc1)C(=O)O

nearest known ligand 0.55

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
ITGA4 P13612 16/20 0.55
GPR132 Q9UNW8 1/20 0.53
ITGB1 P05556 10/20 0.53
ITGB3 P05106 2/20 0.53
ITGAV P06756 2/20 0.53
ITGA5 P08648 2/20 0.53
ITGB7 P26010 5/20 0.50

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
SCHEMBL6511584 0.86 GPR132 (0.64) ITGA4GPR132ITGB1ITGB3ITGAV
SCHEMBL6515404 0.84 ITGB1 (0.65) ITGA4ITGB1ITGB3ITGAVITGA5
SCHEMBL6516719 0.82 ITGB1 (0.59) ITGA4ITGB1ITGB3ITGAVITGA5
SCHEMBL7607529 0.80 ITGA4 (0.59) ITGA4ITGB1ITGB3ITGAVITGA5
SCHEMBL6508908 0.80 ITGA4 (0.80) ITGA4ITGB1
SCHEMBL7607352 0.79 ITGA4 (0.55) ITGA4ITGB1ITGB3ITGAVITGA5
SCHEMBL7608992 0.78 ITGA4 (0.69) ITGA4GPR132ITGB1ITGB3ITGAV
Hydrochloric Acid SCHEMBL7700152 0.78 ITGA4 (0.53) ITGA4ITGB1ITGB3ITGAVITGA5
SCHEMBL7605500 0.78 ITGB1 (0.60) ITGA4ITGB1ITGB3ITGAVITGA5
SCHEMBL7605621 0.78 GPR132 (0.60) ITGA4GPR132ITGB1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20050215598-A1 Phenylalanine derivatives CELLTECH R&D LTD. (GB) 2005-09-29 US 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 ITGA4 4/4885GPR132 875/4885ITGB1 6/4885
US-20050215598-A1 Phenylalanine derivatives PAH, ITGB4, VCAM1 ITGA4 4/4885GPR132 732/4885ITGB1 7/4885

“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.