SCHEMBL3859030

SCHEMBL3859030

CC(C)(C)OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc(F)c1

nearest known ligand 0.48

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 9/20 0.48
ITGA5 P08648 2/20 0.48
ITGA4 P13612 5/20 0.47
ITGB7 P26010 1/20 0.46
ITGAV P06756 3/20 0.46
CACNA1B Q00975 5/20 0.44
KCNQ1 P51787 1/20 0.44
POLB P06746 2/20 0.42
ITGA2 P17301 1/20 0.42

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
SCHEMBL6709349 0.90 ITGA4 (0.49) ITGB1ITGA5ITGA4ITGAV
SCHEMBL630938 0.90 KCNQ1 (0.57) ITGB1ITGA5ITGA4ITGB7CACNA1B
SCHEMBL630939 0.90 KCNQ1 (0.57) ITGB1ITGA5ITGA4ITGB7CACNA1B
SCHEMBL5171410 0.90 KCNQ1 (0.57) ITGB1ITGA5ITGA4ITGB7CACNA1B
SCHEMBL3856572 0.89 ITGB1 (0.48) ITGB1ITGA5ITGA4ITGB7ITGAV
SCHEMBL6367710 0.86 ITGB1 (0.57) ITGB1ITGA5ITGA4ITGB7
Fluorobenzene SCHEMBL5171073 0.86 KCNQ1 (0.53) ITGB1ITGA5ITGA4ITGB7CACNA1B
Fluorobenzene SCHEMBL5171070 0.86 KCNQ1 (0.53) ITGB1ITGA5ITGA4ITGB7CACNA1B
SCHEMBL6712483 0.86 ITGA4 (0.57) ITGB1ITGA5ITGA4ITGAVPOLB
SCHEMBL630937 0.85 ITGB1 (0.50) ITGB1ITGA5ITGA4ITGB7ITGAV

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 31 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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
US-7320960-B2 Carbamyloxy compounds which inhibit leukocyte adhesion mediated by VLA-4 ELAN PHARMACEUTICALS, INC. (US) 2008-01-22 US 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
US-7229970-B2 Carbamyloxy compounds which inhibit leukocyte adhesion mediated by VLA-4 ELAN PHARMACEUTICALS, INC. (US) 2007-06-12 US 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
EP-1635822-A2 METHODS AND COMPOSITIONS FOR TREATING RHEUMATOID ARTHRITIS Elan Pharmaceuticals, Inc. (US) 2006-03-22 EP 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
EP-1000051-B1 CARBAMYLOXY COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4 ELAN PHARM INC (US) 2004-05-19 EP disclosed
US-20040014677-A1 Carbamyloxy compounds which inhibit leukocyte adhesion mediated by VLA-4 BIOGEN IDEC INTERNATIONAL HOLDING LTD. (BM) 2004-01-22 US disclosed
US-6525026-B2 Antiinflammatory agents; cardiovascular disorders; rheumatic diseases ELAN PHARMACEUTICALS, INC. 2003-02-25 US disclosed
US-20030017993-A1 Carbamyloxy compounds which inhibit leukocyte adhesion mediated by VLA-4 WYETH 2003-01-23 US disclosed
US-20020193312-A1 Carbamyloxy compounds which inhibit leukocyte adhesion mediated by VLA-4 ELAN PHARMACEUTICALS, INC. 2002-12-19 US disclosed
US-6489300-B1 INHIBITORS OF ADHESION IN THE TREATMENT OF INFLAMMATORY BRAIN DISEASES AND OTHER INFLAMMATORY CONDITIONS ELAN PHARMACEUTICALS, INC. 2002-12-03 US disclosed
EP-1000051-A1 CARBAMYLOXY COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4 Elan Pharmaceuticals, Inc. (US) 2000-05-17 EP disclosed
WO-1999006390-A1 CARBAMYLOXY 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 (3 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-20030017993-A1 Carbamyloxy compounds which inhibit leukocyte adhesion mediated by VLA-4 VCAM1, ICAM1, L1CAM ITGB1 64/4885ITGA5 129/4885ITGA4 8/4885
US-20020193312-A1 Carbamyloxy compounds which inhibit leukocyte adhesion mediated by VLA-4 VCAM1, ICAM1, L1CAM ITGB1 64/4885ITGA5 129/4885ITGA4 8/4885
US-20040014677-A1 Carbamyloxy compounds which inhibit leukocyte adhesion mediated by VLA-4 VCAM1, ICAM1, ITGB4 ITGB1 70/4885ITGA5 113/4885ITGA4 6/4885

“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.