SCHEMBL6710652

SCHEMBL6710652

COC(=O)[C@H](Cc1ccc(NCc2ccccc2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1

nearest known ligand 0.57

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 4/20 0.57
ITGA5 P08648 3/20 0.57
ITGA4 P13612 2/20 0.56
FKBP1A P62942 3/20 0.54
ITGA2 P17301 1/20 0.53
RAB9A P51151 1/20 0.52
ALDH1A1 P00352 1/20 0.51
MAPK1 P28482 2/20 0.51
TSHR P16473 1/20 0.51
ITGAV P06756 1/20 0.50
MMP2 P08253 1/20 0.50
MMP9 P14780 1/20 0.50
L3MBTL1 Q9Y468 4/20 0.49
ATM Q13315 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
SCHEMBL6709490 0.93 ITGA4 (0.54) ITGB1ITGA5ITGA4FKBP1ARAB9A
SCHEMBL6714671 0.93 ITGB1 (0.66) ITGB1ITGA5ITGA4FKBP1AITGA2
SCHEMBL5690857 0.89 ITGB1 (0.56) ITGB1ITGA5ITGA4FKBP1AITGA2
SCHEMBL5690625 0.88 MAPK1 (0.66) ITGB1ITGA5ITGA4ALDH1A1MAPK1
SCHEMBL7312923 0.88 MMP2 (0.55) ITGB1ITGA5ITGA4FKBP1AITGA2
SCHEMBL7348048 0.88 ITGB1 (0.53) ITGB1ITGA5ITGA4FKBP1AITGA2
SCHEMBL7069672 0.87 ITGB1 (0.64) ITGB1ITGA5ITGA4FKBP1AITGA2
SCHEMBL7315428 0.87 ITGA4 (0.50) ITGB1ITGA5ITGA4FKBP1ARAB9A
SCHEMBL6710616 0.86 MAPK1 (0.58) ITGB1ITGA5ITGA4RAB9AALDH1A1
SCHEMBL7175597 0.86 ITGA4 (0.57) ITGB1ITGA5ITGA4FKBP1ARAB9A

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 6 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

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.