SCHEMBL7322764

SCHEMBL7322764

Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc(OCCCN(C)C)c2)C(=O)O)cc1

nearest known ligand 0.53

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ITGA4 P13612 4/20 0.53
ITGB1 P05556 7/20 0.50
FKBP1A P62942 4/20 0.50
ALDH1A1 P00352 1/20 0.50
ITGA2 P17301 1/20 0.50
ITGA5 P08648 3/20 0.49
ITGAV P06756 2/20 0.47
ITGB7 P26010 1/20 0.47
HCRTR1 O43613 2/20 0.45
HCRTR2 O43614 2/20 0.45
L3MBTL1 Q9Y468 1/20 0.44
RAB9A P51151 1/20 0.43
KCNQ1 P51787 1/20 0.43

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 0.91 ITGA4 (0.59) ITGA4ITGB1FKBP1AALDH1A1ITGA2
SCHEMBL7449451 0.90 ITGA4 (0.47) ITGA4ITGB1FKBP1AALDH1A1ITGA2
SCHEMBL7073204 0.89 ITGB1 (0.60) ITGA4ITGB1FKBP1AALDH1A1ITGA2
SCHEMBL7316261 0.89 ITGA4 (0.59) ITGA4ITGB1FKBP1AALDH1A1ITGA2
SCHEMBL7325150 0.87 ITGA4 (0.60) ITGA4ITGB1FKBP1AALDH1A1ITGA2
SCHEMBL7315904 0.86 ITGA4 (0.58) ITGA4ITGB1FKBP1AALDH1A1ITGA2
SCHEMBL7323424 0.85 ITGB1 (0.56) ITGA4ITGB1FKBP1AALDH1A1ITGA2
SCHEMBL7319464 0.84 ITGA4 (0.53) ITGA4ITGB1FKBP1AITGA5HCRTR1
SCHEMBL7320248 0.83 ITGA4 (0.56) ITGA4ITGB1FKBP1AALDH1A1ITGA2
SCHEMBL7318203 0.83 ITGA4 (0.60) ITGA4ITGB1FKBP1AALDH1A1ITGA2

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