SCHEMBL3857429

SCHEMBL3857429

O=C(Nc1ccc(CC(NC2=C(Cl)C(=O)C23CCCCC3)C(=O)O)cc1)c1c(Cl)c[n+]([O-])cc1Cl

nearest known ligand 0.51

Predicted protein targets (top 2)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 20/20 0.51
ITGA4 P13612 20/20 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
SCHEMBL2984320 1.00 ITGB1 (0.51) ITGB1ITGA4
SCHEMBL7264914 0.96 ITGB1 (0.47) ITGB1ITGA4
SCHEMBL2976318 0.93 ITGB1 (0.48) ITGB1ITGA4
SCHEMBL3836414 0.89 ITGB1 (0.43) ITGB1ITGA4
SCHEMBL2986247 0.87 ITGB1 (0.64) ITGB1ITGA4
SCHEMBL2982318 0.87 ITGB1 (0.64) ITGB1ITGA4
SCHEMBL7259871 0.87 ITGB1 (0.64) ITGB1ITGA4
SCHEMBL2983609 0.87 ITGB1 (0.49) ITGB1ITGA4
SCHEMBL2982307 0.86 ITGB1 (0.65) ITGB1ITGA4
SCHEMBL7259860 0.86 ITGB1 (0.65) 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 10 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7531549-B2 Phenylalanine enamide derivatives UCB PHARMA, S.A. (BE) 2009-05-12 US claimed
EP-1780201-A2 PHENYLALANINE ENAMIDE DERIVATIVES POSSESSING A CYCLOBUTENE GROUP, FOR USE AS INTEGRIN INHIBITORS Celltech R&D Limited (GB) 2007-05-02 EP claimed
EP-1370531-B1 PHENYLALANINE ENAMIDE DERIVATIVES POSSESSING A CYCLOBUTENE GROUP, FOR USE AS INTEGRIN INHIBITORS CELLTECH R&D LTD (GB) 2007-02-28 EP claimed
US-20070027174-A1 Phenylalanine Enamide Derivatives CELLTECH R&D LIMITED 2007-02-01 US claimed
US-20050038084-A1 Phenylalanine enamide derivatives CELLTECH R&D LIMITED 2005-02-17 US claimed
US-20020169336-A1 Phenylalanine enamide derivatives UCB PHARMA S.A. (BE) 2002-11-14 US claimed
EP-1780201-A2 PHENYLALANINE ENAMIDE DERIVATIVES POSSESSING A CYCLOBUTENE GROUP, FOR USE AS INTEGRIN INHIBITORS Celltech R&D Limited (GB) 2007-05-02 EP disclosed
EP-1370531-B1 PHENYLALANINE ENAMIDE DERIVATIVES POSSESSING A CYCLOBUTENE GROUP, FOR USE AS INTEGRIN INHIBITORS CELLTECH R&D LTD (GB) 2007-02-28 EP disclosed
EP-1370531-A1 PHENYLALANINE ENAMIDE DERIVATIVES POSSESSING A CYCLOBUTENE GROUP, FOR USE AS INTEGRIN INHIBITORS Celltech R & D Limited (GB) 2003-12-17 EP disclosed
WO-2002068393-A1 PHENYLALANINE ENAMIDE DERIVATIVES POSSESSING A CYCLOBUTENE GROUP, FOR USE AS INTEGRIN INHIBITORS CELLTECH R & D LIMITED (GB) 2002-09-06 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 (3 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-20070027174-A1 Phenylalanine Enamide Derivatives PAH, HRH3, AGTR2 ITGB1 77/4885ITGA4 462/4885
US-20050038084-A1 Phenylalanine enamide derivatives PAH, ARRB1, ACVR2B ITGB1 34/4885ITGA4 316/4885
US-20020169336-A1 Phenylalanine enamide derivatives CCR1, AHR, PAH ITGB1 61/4885ITGA4 443/4885

“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.