SCHEMBL3855409

SCHEMBL3855409

CN(C)C(=O)Oc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(N)cc2)C(=O)OC(C)(C)C)cc1

nearest known ligand 0.46

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 6/20 0.46
ITGA5 P08648 3/20 0.46
CACNA1B Q00975 6/20 0.46
ITGA4 P13612 4/20 0.46
ITGB7 P26010 1/20 0.46
KMT2A Q03164 1/20 0.42
ITGAV P06756 1/20 0.41
HCRTR1 O43613 2/20 0.41
HCRTR2 O43614 2/20 0.41
CYP3A4 P08684 1/20 0.41
MMP13 P45452 3/20 0.40
MMP1 P03956 2/20 0.40
MMP9 P14780 1/20 0.40
ADAM17 P78536 2/20 0.40

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
SCHEMBL3855808 0.93 ITGA4 (0.52) ITGB1ITGA5CACNA1BITGA4ITGB7
SCHEMBL3855039 0.92 CACNA1B (0.46) ITGB1ITGA5CACNA1BITGA4ITGB7
SCHEMBL3848472 0.92 ITGB1 (0.49) ITGB1ITGA5ITGA4ITGB7KMT2A
SCHEMBL12317079 0.92 ITGB1 (0.48) ITGB1ITGA5CACNA1BITGA4ITGB7
SCHEMBL3848309 0.91 CACNA1B (0.47) ITGB1ITGA5CACNA1BITGA4ITGB7
SCHEMBL12317080 0.90 CACNA1B (0.45) ITGB1ITGA5CACNA1BITGA4ITGB7
SCHEMBL3853161 0.90 ITGB1 (0.50) ITGB1ITGA5CACNA1BITGA4ITGB7
SCHEMBL3849210 0.90 ITGB1 (0.45) ITGB1ITGA5CACNA1BITGA4ITGB7
SCHEMBL3850668 0.90 CACNA1B (0.45) ITGB1ITGA5CACNA1BITGA4ITGB7
SCHEMBL3856300 0.90 ITGB1 (0.48) ITGB1ITGA5ITGA4ITGB7KMT2A

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 41 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
US-7320960-B2 Carbamyloxy compounds which inhibit leukocyte adhesion mediated by VLA-4 ELAN PHARMACEUTICALS, INC. (US) 2008-01-22 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-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
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
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 (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 64/4885ITGA5 129/4885CACNA1B 383/4885
US-20020193312-A1 Carbamyloxy compounds which inhibit leukocyte adhesion mediated by VLA-4 VCAM1, ICAM1, L1CAM ITGB1 64/4885ITGA5 129/4885CACNA1B 383/4885
US-20040014677-A1 Carbamyloxy compounds which inhibit leukocyte adhesion mediated by VLA-4 VCAM1, ICAM1, ITGB4 ITGB1 70/4885ITGA5 113/4885CACNA1B 354/4885
US-20050215565-A1 Composition for and treatment of demyelinating diseases and paralysis by administration of remyelinating agents MAG, PMP22, GAP43 ITGB1 36/4885ITGA5 71/4885CACNA1B 1002/4885
US-20050065192-A1 Methods and compositions for treating rheumatoid arthritis VCAM1, ICAM1, ITGA4 ITGB1 8/4885ITGA5 12/4885CACNA1B 1407/4885

“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.