SCHEMBL7318950

SCHEMBL7318950

CN(C)CCCOc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)C2=CNN(C)S2)C(=O)O)cc1

nearest known ligand 0.46

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 10/20 0.46
ITGA5 P08648 4/20 0.46
ITGA4 P13612 3/20 0.46
ITGB7 P26010 1/20 0.46
ITGAV P06756 5/20 0.42
ITGB3 P05106 8/20 0.40
ITGA2B P08514 8/20 0.40
UTS2R Q9UKP6 1/20 0.38

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
SCHEMBL7315770 0.83 ITGA4 (0.59) ITGB1ITGA5ITGA4ITGB7ITGAV
SCHEMBL7073204 0.83 ITGB1 (0.60) ITGB1ITGA5ITGA4ITGB7ITGAV
SCHEMBL7315537 0.83 ITGB1 (0.50) ITGB1ITGA5ITGA4ITGB7ITGAV
SCHEMBL7324679 0.82 ITGB1 (0.51) ITGB1ITGA5ITGA4ITGB7ITGAV
SCHEMBL7319192 0.82 ITGB1 (0.48) ITGB1ITGA5ITGA4ITGB7ITGAV
SCHEMBL7311642 0.82 MMP8 (0.50) ITGB1ITGA5ITGA4ITGB7ITGAV
SCHEMBL7325939 0.82 ITGB1 (0.48) ITGB1ITGA5ITGA4ITGB7ITGAV
SCHEMBL7448555 0.81 ITGB1 (0.47) ITGB1ITGA5ITGA4ITGB7ITGAV
SCHEMBL7445463 0.81 ITGB1 (0.48) ITGB1ITGA5ITGA4ITGB7ITGAV
SCHEMBL7326216 0.81 ITGB1 (0.49) 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 6 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6492421-B1 BINDING VERY LATE ANTIGEN-4; INFLAMMATORY DISEASES SUCH AS ASTHMA, ALZHEIMER'S DISEASE, ATHEROSCLEROSIS, AIDS, DEMENTIA, DIABETES, INFLAMMATORY BOWEL DISEASE, RHEUMATOID ARTHRITIS, TISSUE TRANSPLANTATION, TUMOR METASTASIS, MYOCARDIAL ISCHEMIA ATHENA NEUROSCIENCES, INC. 2002-12-10 US claimed
EP-1001972-A1 SUBSTITUTED PHENYLALANINE TYPE COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4 Elan Pharmaceuticals, Inc. (US) 2000-05-24 EP claimed
WO-1999006431-A1 SUBSTITUTED PHENYLALANINE TYPE COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4 ELAN PHARMACEUTICALS, INC. (US) 1999-02-11 WO claimed
US-6492421-B1 BINDING VERY LATE ANTIGEN-4; INFLAMMATORY DISEASES SUCH AS ASTHMA, ALZHEIMER'S DISEASE, ATHEROSCLEROSIS, AIDS, DEMENTIA, DIABETES, INFLAMMATORY BOWEL DISEASE, RHEUMATOID ARTHRITIS, TISSUE TRANSPLANTATION, TUMOR METASTASIS, MYOCARDIAL ISCHEMIA ATHENA NEUROSCIENCES, INC. 2002-12-10 US disclosed
EP-1001972-A1 SUBSTITUTED PHENYLALANINE TYPE COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4 Elan Pharmaceuticals, Inc. (US) 2000-05-24 EP disclosed
WO-1999006431-A1 SUBSTITUTED PHENYLALANINE TYPE COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4 ELAN PHARMACEUTICALS, INC. (US) 1999-02-11 WO disclosed