SCHEMBL6708385

SCHEMBL6708385

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

nearest known ligand 0.56

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 5/20 0.56
MEN1 O00255 3/20 0.56
ITGB1 P05556 6/20 0.55
ITGA5 P08648 3/20 0.55
MAPK1 P28482 2/20 0.55
L3MBTL1 Q9Y468 1/20 0.55
ITGA4 P13612 4/20 0.55
TSHR P16473 1/20 0.54
PLAU P00749 1/20 0.51
HPN P05981 1/20 0.51
ITGAV P06756 1/20 0.51
ALDH1A1 P00352 2/20 0.49
USP2 O75604 1/20 0.48
LMNA P02545 1/20 0.48
MMP2 P08253 1/20 0.47
MMP9 P14780 1/20 0.47
SCN3A Q9NY46 1/20 0.47

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
SCHEMBL6710616 0.92 MAPK1 (0.58) KMT2AMEN1ITGB1ITGA5MAPK1
SCHEMBL6710840 0.92 ITGA4 (0.60) KMT2AMEN1ITGB1ITGA5MAPK1
SCHEMBL5690618 0.89 ITGA4 (0.53) KMT2AMEN1ITGB1ITGA5MAPK1
SCHEMBL6709558 0.89 ITGB1 (0.69) KMT2AMEN1ITGB1ITGA5MAPK1
SCHEMBL7066750 0.89 FKBP1A (0.58) ITGB1ITGA5MAPK1L3MBTL1ITGA4
SCHEMBL5690938 0.88 ITGB1 (0.50) KMT2AMEN1ITGB1ITGA5MAPK1
SCHEMBL5690625 0.87 MAPK1 (0.66) KMT2AITGB1ITGA5MAPK1L3MBTL1
SCHEMBL7319786 0.87 ITGA4 (0.54) ITGB1ITGA5MAPK1L3MBTL1ITGA4
SCHEMBL6633729 0.85 ITGA4 (0.52) KMT2AITGB1ITGA5MAPK1L3MBTL1
SCHEMBL3855551 0.85 ITGA4 (0.54) KMT2AITGB1ITGA5MAPK1L3MBTL1

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 KMT2A 1871/4885MEN1 1749/4885ITGB1 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.