SCHEMBL6714530

SCHEMBL6714530

Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cc1

nearest known ligand 0.66

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ITGA4 P13612 5/20 0.66
ITGB1 P05556 8/20 0.63
ITGA5 P08648 3/20 0.63
ALDH1A1 P00352 1/20 0.60
ITGAV P06756 2/20 0.57
FKBP1A P62942 1/20 0.55
ITGA2 P17301 1/20 0.54
GAA P10253 1/20 0.53
HPGD P15428 1/20 0.53
ITGB7 P26010 1/20 0.53
MAPT P10636 1/20 0.52
L3MBTL1 Q9Y468 3/20 0.51
MAPK1 P28482 2/20 0.51
TSHR P16473 1/20 0.49

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
SCHEMBL27514023 0.92 ALDH1A1 (0.70) ITGA4ITGB1ITGA5ALDH1A1ITGAV
SCHEMBL7069740 0.92 ALDH1A1 (0.70) ITGA4ITGB1ITGA5ALDH1A1ITGAV
SCHEMBL6710892 0.92 ALDH1A1 (0.70) ITGA4ITGB1ITGA5ALDH1A1ITGAV
SCHEMBL6439213 0.92 ALDH1A1 (0.70) ITGA4ITGB1ITGA5ALDH1A1ITGAV
SCHEMBL7066469 0.92 ALDH1A1 (0.70) ITGA4ITGB1ITGA5ALDH1A1ITGAV
SCHEMBL6708291 0.91 ITGA4 (0.65) ITGA4ITGB1ITGA5ALDH1A1ITGAV
SCHEMBL7314347 0.91 ITGB1 (0.67) ITGA4ITGB1ITGA5ALDH1A1ITGAV
SCHEMBL6708292 0.91 ITGA4 (0.65) ITGA4ITGB1ITGA5ALDH1A1ITGAV
SCHEMBL6710526 0.91 ITGA4 (0.65) ITGA4ITGB1ITGA5ALDH1A1ITGAV
SCHEMBL6712427 0.91 ITGA4 (0.65) ITGA4ITGB1ITGA5ALDH1A1ITGAV

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20040006093-A1 Compounds which inhibit leukocyte adhesion mediated by VLA-4 BIOGEN IDEC INTERNATIONAL HOLDING LTD. (BM) 2004-01-08 US claimed
US-6583139-B1 Treatment of inflammatory diseases; inflammatory brain diseases such as multiple sclerosis; N-(Toluene-4-sulfonyl)-L-prolyl-4-(alpha -methylbenzyloxy)-L-phenylalanine; Very Late Antigen 4 BIOGEN IDEC INTERNATIONAL HOLDING LTD. (BM) 2003-06-24 US claimed
EP-0994896-A1 SULFONYLATED DIPEPTIDE COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4 Elan Pharmaceuticals, Inc. (US) 2000-04-26 EP claimed
WO-1999006437-A1 SULFONYLATED DIPEPTIDE COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4 ELAN PHARMACEUTICALS INC. (US) 1999-02-11 WO claimed
US-20040006093-A1 Compounds which inhibit leukocyte adhesion mediated by VLA-4 BIOGEN IDEC INTERNATIONAL HOLDING LTD. (BM) 2004-01-08 US disclosed
US-6583139-B1 Treatment of inflammatory diseases; inflammatory brain diseases such as multiple sclerosis; N-(Toluene-4-sulfonyl)-L-prolyl-4-(alpha -methylbenzyloxy)-L-phenylalanine; Very Late Antigen 4 BIOGEN IDEC INTERNATIONAL HOLDING LTD. (BM) 2003-06-24 US disclosed
EP-0994896-A1 SULFONYLATED DIPEPTIDE COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4 Elan Pharmaceuticals, Inc. (US) 2000-04-26 EP disclosed
WO-1999006437-A1 SULFONYLATED DIPEPTIDE COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4 ELAN PHARMACEUTICALS INC. (US) 1999-02-11 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 (1 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-20040006093-A1 Compounds which inhibit leukocyte adhesion mediated by VLA-4 VCAM1, ICAM1, CD4 ITGA4 9/4885ITGB1 32/4885ITGA5 85/4885

“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.