SCHEMBL7315477

SCHEMBL7315477

CC(=O)NC(CC#Cc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)C(=O)O)cc1)C(=O)O

nearest known ligand 0.57

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
ITGA4 P13612 4/20 0.57
ITGB1 P05556 8/20 0.56
ITGA5 P08648 4/20 0.56
ALDH1A1 P00352 1/20 0.51
ITGAV P06756 2/20 0.49
MMP2 P08253 2/20 0.47
MMP9 P14780 1/20 0.47
ITGA2 P17301 1/20 0.47
FKBP1A P62942 1/20 0.47
ITGB7 P26010 1/20 0.46
MAPK1 P28482 1/20 0.45
L3MBTL1 Q9Y468 1/20 0.45
GAA P10253 1/20 0.45
HPGD P15428 1/20 0.45
MEN1 O00255 1/20 0.45
KMT2A Q03164 1/20 0.45
MMP3 P08254 1/20 0.44
MMP13 P45452 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
SCHEMBL7315484 1.00 ITGA4 (0.57) ITGA4ITGB1ITGA5ALDH1A1ITGAV
SCHEMBL7325788 0.89 ITGA4 (0.60) ITGA4ITGB1ITGA5ALDH1A1ITGAV
SCHEMBL7325791 0.89 ITGA4 (0.60) ITGA4ITGB1ITGA5ALDH1A1ITGAV
SCHEMBL7326267 0.88 ITGA4 (0.60) ITGA4ITGB1ITGA5ALDH1A1ITGAV
SCHEMBL7326273 0.88 ITGA4 (0.60) ITGA4ITGB1ITGA5ALDH1A1ITGAV
SCHEMBL7312726 0.86 ITGB1 (0.59) ITGA4ITGB1ITGA5ALDH1A1ITGAV
SCHEMBL7312728 0.86 ITGB1 (0.59) ITGA4ITGB1ITGA5ALDH1A1ITGAV
SCHEMBL6709558 0.84 ITGB1 (0.69) ITGA4ITGB1ITGA5ALDH1A1ITGAV
SCHEMBL6714530 0.84 ITGA4 (0.66) ITGA4ITGB1ITGA5ALDH1A1ITGAV
SCHEMBL7066469 0.83 ALDH1A1 (0.70) ITGA4ITGB1ITGA5ALDH1A1ITGAV

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 2 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
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