SCHEMBL7322201

SCHEMBL7322201

CCN(CC)CCOc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)C(=O)O)cc1

nearest known ligand 0.60

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
ITGA4 P13612 4/20 0.60
ITGB1 P05556 6/20 0.55
ITGA5 P08648 3/20 0.55
ITGB7 P26010 1/20 0.51
ALDH1A1 P00352 1/20 0.50
ITGAV P06756 1/20 0.49
KMT2A Q03164 2/20 0.49
GAA P10253 1/20 0.47
HPGD P15428 1/20 0.47
ITGA2 P17301 1/20 0.46
FKBP1A P62942 2/20 0.46
MMP1 P03956 1/20 0.46
ADAM17 P78536 1/20 0.46
KCNQ1 P51787 1/20 0.45
NPSR1 Q6W5P4 1/20 0.45
CHRM2 P08172 1/20 0.44
LMNA P02545 1/20 0.44
MAPT P10636 1/20 0.44

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
SCHEMBL7318203 0.96 ITGA4 (0.60) ITGA4ITGB1ITGA5ITGB7ALDH1A1
SCHEMBL7325150 0.92 ITGA4 (0.60) ITGA4ITGB1ITGA5ITGB7ALDH1A1
SCHEMBL6708307 0.92 ITGB1 (0.57) ITGA4ITGB1ITGA5ITGB7ALDH1A1
SCHEMBL7319858 0.91 ITGA4 (0.59) ITGA4ITGB1ITGA5ITGB7ALDH1A1
SCHEMBL7315770 0.90 ITGA4 (0.59) ITGA4ITGB1ITGA5ITGB7ALDH1A1
SCHEMBL7445241 0.89 ITGA4 (0.53) ITGA4ITGB1ITGA5ITGB7ALDH1A1
SCHEMBL7316262 0.89 ITGA4 (0.54) ITGA4ITGB1ITGA5KMT2AGAA
SCHEMBL7452943 0.88 ITGA4 (0.49) ITGA4ITGB1ITGA5ITGB7ALDH1A1
SCHEMBL7314294 0.87 ITGA4 (0.66) ITGA4ITGB1ITGA5ITGB7ALDH1A1
SCHEMBL7323451 0.87 ITGA4 (0.63) ITGA4ITGB1ITGA5ITGB7ALDH1A1

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 4 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