SCHEMBL7070239

SCHEMBL7070239

O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)Cc1ccccc1

nearest known ligand 0.61

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
FKBP1A P62942 7/20 0.61
ITGB1 P05556 5/20 0.60
ITGA5 P08648 2/20 0.60
CCR4 P51679 1/20 0.59
MMP8 P22894 2/20 0.54
MMP12 P39900 2/20 0.54
MMP13 P45452 2/20 0.54
MMP1 P03956 1/20 0.54
MMP7 P09237 1/20 0.54
ALDH1A1 P00352 2/20 0.51
ITGA4 P13612 3/20 0.51
ITGA2 P17301 1/20 0.51
ITGB7 P26010 1/20 0.49
HSD17B10 Q99714 1/20 0.49
LMNA P02545 1/20 0.49
TDP1 Q9NUW8 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
SCHEMBL7707493 0.91 ITGB1 (0.60) FKBP1AITGB1ITGA5MMP8MMP12
SCHEMBL27565203 0.90 ITGB1 (0.63) FKBP1AITGB1ITGA5MMP8MMP12
SCHEMBL7069972 0.89 MMP8 (0.70) FKBP1AITGB1ITGA5MMP8MMP12
SCHEMBL6429533 0.89 ITGB1 (0.52) FKBP1AITGB1ITGA5CCR4MMP8
SCHEMBL27538863 0.87 ITGB1 (0.61) ITGB1ITGA5MMP8MMP12MMP13
SCHEMBL7066929 0.87 ITGB1 (0.61) ITGB1ITGA5MMP8MMP12MMP13
SCHEMBL2879402 0.86 ITGB1 (0.77) FKBP1AITGB1ITGA5ALDH1A1ITGA4
SCHEMBL2879401 0.86 ITGB1 (0.77) FKBP1AITGB1ITGA5ALDH1A1ITGA4
SCHEMBL2879404 0.86 ITGB1 (0.77) FKBP1AITGB1ITGA5ALDH1A1ITGA4
SCHEMBL27877728 0.86 ITGB1 (0.77) FKBP1AITGB1ITGA5ALDH1A1ITGA4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20030065193-A1 Benzyl compounds which inhibit leukocyte adhesion mediated by VLA-4 BIOGEN IDEC INTERNATIONAL HOLDING LTD. (BM) 2003-04-03 US claimed
US-6362341-B1 ANTIINFLAMMATORY AGENTS ATHENA NEUROSCIENCES, INC. 2002-03-26 US claimed
EP-1001975-A1 BENZYL COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4 Elan Pharmaceuticals, Inc. (US) 2000-05-24 EP claimed
WO-1999006436-A1 BENZYL COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4 ELAN PHARMACEUTICALS, INC. (US) 1999-02-11 WO claimed
US-6586602-B2 CD antigen antagonists such as N-(methanesulfonyl)-L-prolyl-L-phenylalanine and prodrugs used as antiinflammatory agents BIOGEN IDEC INTERNATIONAL HOLDING LTD. (BM) 2003-07-01 US disclosed
US-20030065193-A1 Benzyl compounds which inhibit leukocyte adhesion mediated by VLA-4 BIOGEN IDEC INTERNATIONAL HOLDING LTD. (BM) 2003-04-03 US disclosed
US-6362341-B1 ANTIINFLAMMATORY AGENTS ATHENA NEUROSCIENCES, INC. 2002-03-26 US disclosed
EP-1001975-A1 BENZYL COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4 Elan Pharmaceuticals, Inc. (US) 2000-05-24 EP disclosed
WO-1999006436-A1 BENZYL 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-20030065193-A1 Benzyl compounds which inhibit leukocyte adhesion mediated by VLA-4 VCAM1, ICAM1, ITGB4 FKBP1A 4543/4885ITGB1 35/4885ITGA5 160/4885

“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.