SCHEMBL6709558

SCHEMBL6709558

CC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)C(=O)O)cc1

nearest known ligand 0.69

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 11/20 0.69
ITGA5 P08648 4/20 0.69
ITGA4 P13612 4/20 0.63
ITGAV P06756 5/20 0.62
MAPK1 P28482 2/20 0.60
L3MBTL1 Q9Y468 1/20 0.60
MEN1 O00255 2/20 0.58
KMT2A Q03164 2/20 0.58
ALDH1A1 P00352 2/20 0.56
TSHR P16473 1/20 0.55
PLAU P00749 1/20 0.55
HPN P05981 1/20 0.55

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
SCHEMBL5690742 0.94 ITGB1 (0.71) ITGB1ITGA5ITGA4ITGAVMAPK1
SCHEMBL7069030 0.93 ITGB1 (0.74) ITGB1ITGA5ITGA4ITGAVMAPK1
SCHEMBL6710616 0.91 MAPK1 (0.58) ITGB1ITGA5ITGA4ITGAVMAPK1
SCHEMBL7326260 0.90 ITGB1 (0.85) ITGB1ITGA5ITGA4ITGAVMAPK1
SCHEMBL6710840 0.90 ITGA4 (0.60) ITGB1ITGA5ITGA4ITGAVMAPK1
SCHEMBL7321522 0.90 ITGB1 (0.70) ITGB1ITGA5ITGA4ITGAVMAPK1
SCHEMBL5691851 0.90 ITGB1 (0.65) ITGB1ITGA5ITGA4ITGAVMAPK1
SCHEMBL7316664 0.90 ITGB1 (0.74) ITGB1ITGA5ITGA4ITGAVMAPK1
SCHEMBL6709406 0.89 ITGB1 (0.64) ITGB1ITGA5ITGA4ITGAVMAPK1
SCHEMBL6708385 0.89 KMT2A (0.56) ITGB1ITGA5ITGA4ITGAVMAPK1

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 ITGB1 32/4885ITGA5 85/4885ITGA4 9/4885

“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.