SCHEMBL3850475

SCHEMBL3850475

COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)C(=O)O)cc1

nearest known ligand 0.64

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
ITGA4 P13612 16/20 0.64
ITGB1 P05556 15/20 0.64
ITGB7 P26010 10/20 0.64
ITGA5 P08648 2/20 0.59
RAB9A P51151 1/20 0.59
ALDH1A1 P00352 1/20 0.56

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
SCHEMBL27687381 1.00 ITGA4 (0.64) ITGA4ITGB1ITGB7ITGA5RAB9A
SCHEMBL7314347 0.91 ITGB1 (0.67) ITGA4ITGB1ITGB7ITGA5ALDH1A1
SCHEMBL6709474 0.90 RAB9A (0.55) ITGA4ITGB1ITGB7ITGA5RAB9A
SCHEMBL19235515 0.89 ITGB1 (0.60) ITGA4ITGB1ITGB7ITGA5ALDH1A1
SCHEMBL7311830 0.89 ITGB1 (0.60) ITGA4ITGB1ITGB7ITGA5ALDH1A1
SCHEMBL5686827 0.89 ITGA4 (0.79) ITGA4ITGB1ITGB7ITGA5
SCHEMBL7069740 0.88 ALDH1A1 (0.70) ITGA4ITGB1ITGB7ITGA5RAB9A
SCHEMBL7066469 0.88 ALDH1A1 (0.70) ITGA4ITGB1ITGB7ITGA5RAB9A
SCHEMBL6710892 0.88 ALDH1A1 (0.70) ITGA4ITGB1ITGB7ITGA5RAB9A
SCHEMBL27514023 0.88 ALDH1A1 (0.70) ITGA4ITGB1ITGB7ITGA5RAB9A

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 29 patents — showing the first 20. 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
CN-1942161-B Compositions and treatments for demyelinating diseases and paralysis by administration of remyelinating drugs ELAN PHARM INC 2012-05-30 CN disclosed
US-7605166-B2 Synergistic mixture of methotrexate and integrin antigen or antibody ELAN PHARMACEUTICALS INC. (US) 2009-10-20 US disclosed
US-7576101-B2 Using sulfonamides such as N-[N-(3-pyridinesulfonyl)-L-3,3-dimethyl-4-thiaprolyl]-O-[1-methylpiperazin-4-ylcarbonyl]-L-tyrosine isopropyl ester optionally with immunoglobulins, steroids, antiinflammatory agents ELAN PHARMACEUTICALS, INC. (US) 2009-08-18 US disclosed
EP-1635822-A4 METHODS AND COMPOSITIONS FOR TREATING RHEUMATOID ARTHRITIS ELAN PHARM INC (US) 2009-06-24 EP disclosed
EP-1592387-A4 COMPOSITION FOR AND TREATMENT OF DEMYELINATING DISEASES AND PARALYSIS BY ADMINISTRATION OF REMYELINATING AGENTS ELAN PHARM INC (US) 2009-05-06 EP disclosed
EP-1635871-A4 METHODS AND COMPOSITIONS FOR TREATING RHEUMATOID ARTHRITIS ELAN PHARM INC (US) 2007-07-18 EP disclosed
EP-1592386-A4 COMPOSITION FOR AND TREATMENT OF DEMYELINATING DISEASES AND PARALYSIS BY ADMINISTRATION OF REMYELINATING AGENTS ELAN PHARM INC (US) 2007-06-13 EP disclosed
CN-1942161-A Composition for and treatment of demyelinating diseases and paralysis by administration of remyelinating agents ELAN PHARM INC (US) 2007-04-04 CN disclosed
WO-2005000246-A2 METHODS AND COMPOSITIONS FOR TREATING RHEUMATOID ARTHRITIS ELAN PHARMACEUTICALS, INC. (US) 2005-01-06 WO disclosed
WO-2005000244-A2 METHODS AND COMPOSITIONS FOR TREATING RHEUMATOID ARTHRITIS ELAN PHARMACEUTICALS, INC. (US) 2005-01-06 WO disclosed
WO-2004066932-A2 COMPOSITION FOR AND TREATMENT OF DEMYELINATING DISEASES AND PARALYSIS BY ADMINISTRATION OF REMYELINATING AGENTS ELAN PHARMACEUTICALS INC. (US) 2004-08-12 WO disclosed
WO-2004066931-A2 COMPOSITION FOR AND TREATMENT OF DEMYELINATING DISEASES AND PARALYSIS BY ADMINISTRATION OF REMYELINATING AGENTS ELAN PHARMACEUTICALS INC. (US) 2004-08-12 WO disclosed
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 32/4885ITGB7 181/4885

“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.