SCHEMBL5364460

SCHEMBL5364460

COc1nc(NCCO)nc(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)n1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 2)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 20/20 1.00
ITGA4 P13612 20/20 1.00

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
SCHEMBL7449206 0.95 ITGB1 (0.91) ITGB1ITGA4
SCHEMBL5368089 0.93 ITGB1 (1.00) ITGB1ITGA4
SCHEMBL5367895 0.91 ITGB1 (1.00) ITGB1ITGA4
SCHEMBL5366263 0.91 ITGB1 (1.00) ITGB1ITGA4
SCHEMBL6109444 0.91 ITGB1 (1.00) ITGB1ITGA4
SCHEMBL5358518 0.89 ITGB1 (0.91) ITGB1ITGA4
SCHEMBL5362586 0.85 ITGB1 (1.00) ITGB1ITGA4
SCHEMBL5367906 0.85 ITGB1 (1.00) ITGB1ITGA4
SCHEMBL5370402 0.85 ITGB1 (1.00) ITGB1ITGA4
SCHEMBL5367803 0.85 ITGB1 (1.00) 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 14 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20020028812-A1 Phenylalanine derivatives CELLTECH CHIROSCIENCE LIMITED (GB) 2002-03-07 US claimed
US-6348463-B1 Phenylalanine derivatives CELLTECH THERAPEUTICS LIMITED (GB) 2002-02-19 US claimed
EP-1117657-A1 PHENYLALANINE DERIVATIVES AS ALPHA 4 INTEGRIN INHIBITORS CELLTECH THERAPEUTICS LIMITED (GB) 2001-07-25 EP claimed
WO-2000018759-A1 PHENYLALANINE DERIVATIVES AS ALPHA 4 INTEGRIN INHIBITORS CELLTECH THERAPEUTICS LIMITED (GB) 2000-04-06 WO claimed
US-7291645-B2 Phenylalanine derivatives as alpha 4 integrin inhibitors ELAN PHARMACEUTICALS, INC. (US) 2007-11-06 US disclosed
US-7015216-B2 Heteroaryl-β-alanine derivatives as alpha 4 integrin inhibitors ELAN PHARMACEUTICALS, INC. (US) 2006-03-21 US disclosed
US-20040058937-A1 Heterocyclic mutilin esters and their use as antibacterials SMITHKLINE BEECHAM P.L.C. (GB) 2004-03-25 US disclosed
US-6689781-B2 TREATING AN INFLAMMATORY CONDITION IN A MAMMALIAN PATIENT WHICH CONDITION IS MEDIATED BY VLA-4 ELAN PHARMACEUTICALS, INC. 2004-02-10 US disclosed
US-20020086882-A1 Heteroaryl-beta-alanine derivatives as alpha 4 integrin inhibitors BIOGEN IDEC INTERNATIONAL HOLDING LTD. (BM) 2002-07-04 US disclosed
US-20020055509-A1 Phenylalanine derivatives as alpha 4 integrin inhibitors BIOGEN IDEC INTERNATIONAL HOLDING LTD. (BM) 2002-05-09 US disclosed
US-20020028812-A1 Phenylalanine derivatives CELLTECH CHIROSCIENCE LIMITED (GB) 2002-03-07 US disclosed
US-6348463-B1 Phenylalanine derivatives CELLTECH THERAPEUTICS LIMITED (GB) 2002-02-19 US disclosed
EP-1117657-A1 PHENYLALANINE DERIVATIVES AS ALPHA 4 INTEGRIN INHIBITORS CELLTECH THERAPEUTICS LIMITED (GB) 2001-07-25 EP disclosed
WO-2000018759-A1 PHENYLALANINE DERIVATIVES AS ALPHA 4 INTEGRIN INHIBITORS CELLTECH THERAPEUTICS LIMITED (GB) 2000-04-06 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 (4 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-20040058937-A1 Heterocyclic mutilin esters and their use as antibacterials MLN, MSH2, MRPL21 ITGB1 2863/4885ITGA4 3054/4885
US-20020055509-A1 Phenylalanine derivatives as alpha 4 integrin inhibitors ITGB4, ITGA4, ITGB3 ITGB1 5/4885ITGA4 2/4885
US-20020086882-A1 Heteroaryl-beta-alanine derivatives as alpha 4 integrin inhibitors ITGAL, ITGB4, ITGA4 ITGB1 4/4885ITGA4 3/4885
US-20020028812-A1 Phenylalanine derivatives PAH, FPR1, VCAM1 ITGB1 4/4885ITGA4 32/4885

“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.