SCHEMBL3853503

SCHEMBL3853503

CC1(C)CS[C@@H](C(=O)N([C@@H](Cc2ccc(OC(=O)N3CCCC3CO)cc2)C(=O)O)S(=O)(=O)c2ccc(F)cc2)N1

nearest known ligand 0.35

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 4/20 0.35
ITGA4 P13612 4/20 0.35
ITGB7 P26010 4/20 0.35
ITGAV P06756 1/20 0.35
SPHK1 Q9NYA1 1/20 0.32
ITGB3 P05106 1/20 0.31
ITGA2B P08514 1/20 0.31
AADAT Q8N5Z0 1/20 0.31
TAS2R14 Q9NYV8 1/20 0.31
HCRTR1 O43613 3/20 0.31
HCRTR2 O43614 3/20 0.31
DPP4 P27487 2/20 0.31
DPP8 Q6V1X1 1/20 0.31
CASP3 P42574 1/20 0.30
CASP7 P55210 1/20 0.30
MMP1 P03956 1/20 0.30

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
SCHEMBL3850662 0.91 APP (0.33) ITGB1ITGA4ITGB7ITGAVSPHK1
SCHEMBL5610109 0.89 L3MBTL1 (0.32)
SCHEMBL3851221 0.83 TAS2R14 (0.34) ITGB1ITGA4ITGB7ITGAVTAS2R14
SCHEMBL6635356 0.80 NPY2R (0.32) AADATHCRTR1HCRTR2
SCHEMBL3848898 0.79 ITGB1 (0.38) ITGB1ITGA4ITGB7ITGAV
SCHEMBL4958912 0.79 NPY2R (0.34) ITGB1ITGA4ITGB7ITGAV
SCHEMBL6636249 0.77 APP (0.35) AADAT
SCHEMBL3851526 0.76 PTGES (0.36) ITGB1ITGA4
SCHEMBL3860129 0.76 ADAMTS5 (0.33) ITGB1ITGA4ITGB3ITGA2B
SCHEMBL6438990 0.76 ITGB1 (0.32) ITGB1ITGA4ITGB7ITGB3ITGA2B

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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 claimed
EP-1635822-A4 METHODS AND COMPOSITIONS FOR TREATING RHEUMATOID ARTHRITIS ELAN PHARM INC (US) 2009-06-24 EP claimed
US-7320960-B2 Carbamyloxy compounds which inhibit leukocyte adhesion mediated by VLA-4 ELAN PHARMACEUTICALS, INC. (US) 2008-01-22 US claimed
JP-2007526230-A 2007-09-13 JP claimed
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 claimed
EP-1635822-A2 METHODS AND COMPOSITIONS FOR TREATING RHEUMATOID ARTHRITIS Elan Pharmaceuticals, Inc. (US) 2006-03-22 EP claimed
EP-1592386-A2 COMPOSITION FOR AND TREATMENT OF DEMYELINATING DISEASES AND PARALYSIS BY ADMINISTRATION OF REMYELINATING AGENTS Elan Pharmaceuticals, Inc. (US) 2005-11-09 EP claimed
US-20050215565-A1 Composition for and treatment of demyelinating diseases and paralysis by administration of remyelinating agents BIOGEN MA INC. 2005-09-29 US claimed
US-20050065192-A1 Methods and compositions for treating rheumatoid arthritis ELAN PHARMACEUTICALS, INC. (US) 2005-03-24 US claimed
WO-2005000246-A2 METHODS AND COMPOSITIONS FOR TREATING RHEUMATOID ARTHRITIS ELAN PHARMACEUTICALS, INC. (US) 2005-01-06 WO claimed
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 claimed
EP-1000051-B1 CARBAMYLOXY COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4 ELAN PHARM INC (US) 2004-05-19 EP claimed
US-20040014677-A1 Carbamyloxy compounds which inhibit leukocyte adhesion mediated by VLA-4 BIOGEN IDEC INTERNATIONAL HOLDING LTD. (BM) 2004-01-22 US claimed
US-20030017993-A1 Carbamyloxy compounds which inhibit leukocyte adhesion mediated by VLA-4 WYETH 2003-01-23 US claimed
US-20020193312-A1 Carbamyloxy compounds which inhibit leukocyte adhesion mediated by VLA-4 ELAN PHARMACEUTICALS, INC. 2002-12-19 US claimed
US-6489300-B1 INHIBITORS OF ADHESION IN THE TREATMENT OF INFLAMMATORY BRAIN DISEASES AND OTHER INFLAMMATORY CONDITIONS ELAN PHARMACEUTICALS, INC. 2002-12-03 US claimed
EP-1000051-A1 CARBAMYLOXY COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4 Elan Pharmaceuticals, Inc. (US) 2000-05-17 EP claimed
WO-1999006390-A1 CARBAMYLOXY COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4 ELAN PHARMACEUTICALS, INC. (US) 1999-02-11 WO claimed
US-7605166-B2 Synergistic mixture of methotrexate and integrin antigen or antibody ELAN PHARMACEUTICALS INC. (US) 2009-10-20 US 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 (5 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 64/4885ITGA4 8/4885ITGB7 296/4885
US-20020193312-A1 Carbamyloxy compounds which inhibit leukocyte adhesion mediated by VLA-4 VCAM1, ICAM1, L1CAM ITGB1 64/4885ITGA4 8/4885ITGB7 296/4885
US-20040014677-A1 Carbamyloxy compounds which inhibit leukocyte adhesion mediated by VLA-4 VCAM1, ICAM1, ITGB4 ITGB1 70/4885ITGA4 6/4885ITGB7 194/4885
US-20050215565-A1 Composition for and treatment of demyelinating diseases and paralysis by administration of remyelinating agents MAG, PMP22, GAP43 ITGB1 36/4885ITGA4 60/4885ITGB7 25/4885
US-20050065192-A1 Methods and compositions for treating rheumatoid arthritis VCAM1, ICAM1, ITGA4 ITGB1 8/4885ITGA4 3/4885ITGB7 38/4885

“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.