SCHEMBL2977847

SCHEMBL2977847

COc1cc(C[C@H](NC2=C(Br)C(=O)C23CCCCC3)C(=O)O)cc(OC)c1-c1ccccc1

nearest known ligand 0.51

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 20/20 0.51
ITGA4 P13612 20/20 0.51
CYP3A4 P08684 3/20 0.49
CYP2C9 P11712 3/20 0.49
ITGB7 P26010 4/20 0.48

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
SCHEMBL3836888 0.94 ITGB1 (0.46) ITGB1ITGA4CYP3A4CYP2C9ITGB7
SCHEMBL2978524 0.83 ITGA4 (0.49) ITGB1ITGA4ITGB7
SCHEMBL3836890 0.82 ITGB1 (0.38) ITGB1ITGA4CYP3A4CYP2C9ITGB7
SCHEMBL3836894 0.80 ITGB1 (0.37) ITGB1ITGA4CYP3A4CYP2C9ITGB7
SCHEMBL3834182 0.78 ITGA4 (0.45) ITGB1ITGA4ITGB7
SCHEMBL5149540 0.78 ITGB1 (0.46) ITGB1ITGA4ITGB7
SCHEMBL2985006 0.76 ITGB1 (0.43) ITGB1ITGA4ITGB7
SCHEMBL2985009 0.76 ITGB1 (0.46) ITGB1ITGA4ITGB7
SCHEMBL2986983 0.74 ITGB1 (0.49) ITGB1ITGA4ITGB7
SCHEMBL3833211 0.74 ITGB1 (0.50) ITGB1ITGA4ITGB7

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 25 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7786177-B2 Phenylalanine enamide derivatives UCB PHARMA S.A. (BE) 2010-08-31 US claimed
US-20090186914-A1 Phenylalanine Enamide Derivatives UCB PHARMA, S.A. (BE) 2009-07-23 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
EP-1370531-A1 PHENYLALANINE ENAMIDE DERIVATIVES POSSESSING A CYCLOBUTENE GROUP, FOR USE AS INTEGRIN INHIBITORS Celltech R & D Limited (GB) 2003-12-17 EP claimed
US-20020169336-A1 Phenylalanine enamide derivatives UCB PHARMA S.A. (BE) 2002-11-14 US claimed
WO-2002068393-A1 PHENYLALANINE ENAMIDE DERIVATIVES POSSESSING A CYCLOBUTENE GROUP, FOR USE AS INTEGRIN INHIBITORS CELLTECH R & D LIMITED (GB) 2002-09-06 WO claimed
US-7786177-B2 Phenylalanine enamide derivatives UCB PHARMA S.A. (BE) 2010-08-31 US disclosed
US-7645770-B2 Phenylalanine enamide derivatives UCB PHARMA S.A. (BE) 2010-01-12 US disclosed
US-20090186914-A1 Phenylalanine Enamide Derivatives UCB PHARMA, S.A. (BE) 2009-07-23 US disclosed
US-7531549-B2 Phenylalanine enamide derivatives UCB PHARMA, S.A. (BE) 2009-05-12 US disclosed
US-20090105291-A1 Phenylalanine Enamide Derivatives RIGEL PHARMACEUTICALS, INC. (US) 2009-04-23 US disclosed
US-7122556-B2 Phenylalanine enamide derivatives CELLTECH R&D LIMITED (GB) 2006-10-17 US disclosed
US-6878718-B2 Phenylalanine enamide derivatives CELLTECH R&D LIMITED (GB) 2005-04-12 US disclosed
US-20050038084-A1 Phenylalanine enamide derivatives CELLTECH R&D LIMITED 2005-02-17 US 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
US-20020169336-A1 Phenylalanine enamide derivatives UCB PHARMA S.A. (BE) 2002-11-14 US 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 (5 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 462/4885CYP3A4 1759/4885
US-20090105291-A1 Phenylalanine Enamide Derivatives PAH, HRH3, PRLHR ITGB1 100/4885ITGA4 513/4885CYP3A4 2115/4885
US-20050038084-A1 Phenylalanine enamide derivatives PAH, ARRB1, ACVR2B ITGB1 34/4885ITGA4 316/4885CYP3A4 1873/4885
US-20020169336-A1 Phenylalanine enamide derivatives CCR1, AHR, PAH ITGB1 61/4885ITGA4 443/4885CYP3A4 2065/4885
US-20090186914-A1 Phenylalanine Enamide Derivatives PAH, HRH3, PRLHR ITGB1 100/4885ITGA4 513/4885CYP3A4 2115/4885

“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.