SCHEMBL3856501

SCHEMBL3856501

CN(C)C(=O)Oc1ccc(C[C@@H](C(=O)O)N(C(=O)[C@H]2NCCS2)S(=O)(=O)c2ccc(F)cc2)cc1

nearest known ligand 0.35

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TAS2R14 Q9NYV8 2/20 0.35
ITGB1 P05556 6/20 0.34
ITGA4 P13612 6/20 0.34
ITGAV P06756 1/20 0.34
ITGB7 P26010 1/20 0.34
CPA1 P15085 1/20 0.34
TDP1 Q9NUW8 1/20 0.33
ADAMTS5 Q9UNA0 1/20 0.33
PSEN1 P49768 1/20 0.33
PSEN2 P49810 1/20 0.33
APH1B Q8WW43 1/20 0.33
NCSTN Q92542 1/20 0.33
APH1A Q96BI3 1/20 0.33
PSENEN Q9NZ42 1/20 0.33
BRAF P15056 1/20 0.33
MAP2K1 Q02750 1/20 0.33
ITGB3 P05106 1/20 0.33
ITGA2B P08514 1/20 0.33
HTR2A P28223 2/20 0.33
KEAP1 Q14145 1/20 0.33

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
SCHEMBL3853268 0.90 P2RX7 (0.33) TAS2R14ITGB1ITGA4ITGAVITGB7
SCHEMBL4956301 0.88 ITGB1 (0.38) ITGB1ITGA4ITGB3ITGA2BALDH1A1
SCHEMBL7385520 0.86 TAS2R14 (0.41) TAS2R14CPA1ADAMTS5KEAP1
SCHEMBL3851221 0.85 TAS2R14 (0.34) TAS2R14ITGB1ITGA4ITGAVITGB7
SCHEMBL3850724 0.82 P2RX7 (0.33) ALDH1A1
SCHEMBL7320271 0.79 ITGB3 (0.37) ITGB1ITGAVITGB3ITGA2BALDH1A1
SCHEMBL7069676 0.79 ADAMTS5 (0.43) TAS2R14TDP1ADAMTS5KEAP1NFE2L2
SCHEMBL3851526 0.78 PTGES (0.36) ITGB1ITGA4TDP1ADAMTS5ALDH1A1
SCHEMBL6709523 0.77 TAS2R14 (0.35) TAS2R14CPA1KEAP1NFE2L2
SCHEMBL3860129 0.77 ADAMTS5 (0.33) ITGB1ITGA4ADAMTS5PSEN1PSEN2

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 44 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-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-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
EP-1452532-A1 Carbamyloxy compounds which inhibit leukocyte adhesion mediated by VLA-4 Elan Pharmaceuticals, Inc. (US) 2004-09-01 EP 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-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
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-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-20020193312-A1 Carbamyloxy compounds which inhibit leukocyte adhesion mediated by VLA-4 VCAM1, ICAM1, L1CAM TAS2R14 2402/4885ITGB1 64/4885ITGA4 8/4885
US-20050215565-A1 Composition for and treatment of demyelinating diseases and paralysis by administration of remyelinating agents MAG, PMP22, GAP43 TAS2R14 3726/4885ITGB1 36/4885ITGA4 60/4885
US-20050065192-A1 Methods and compositions for treating rheumatoid arthritis VCAM1, ICAM1, ITGA4 TAS2R14 3675/4885ITGB1 8/4885ITGA4 3/4885

“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.