SCHEMBL8684162

SCHEMBL8684162

COC(=O)[C@H](Cc1ccc(OCCCCNc2ccncn2)cc1)NC(=O)c1ccccc1

nearest known ligand 0.55

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
GAA P10253 1/20 0.55
RAB9A P51151 1/20 0.55
ITGB1 P05556 9/20 0.54
ITGA5 P08648 7/20 0.54
ITGB3 P05106 11/20 0.52
ITGA2B P08514 1/20 0.52
ITGAV P06756 10/20 0.52
ITGB5 P18084 3/20 0.48
ITGB6 P18564 3/20 0.48
MDM4 O15151 1/20 0.47
MDM2 Q00987 1/20 0.47
PPARG P37231 1/20 0.45

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
SCHEMBL7490295 0.86 GAA (0.60) GAARAB9AITGB1ITGA5ITGB3
SCHEMBL7490286 0.86 GAA (0.60) GAARAB9AITGB1ITGA5ITGB3
SCHEMBL14270723 0.78 ITGB1 (0.78) ITGB1ITGA5ITGB3ITGA2BITGAV
SCHEMBL7494247 0.77 ITGB3 (0.69) ITGB1ITGA5ITGB3ITGA2BITGAV
SCHEMBL7494281 0.77 ITGB3 (0.69) ITGB1ITGA5ITGB3ITGA2BITGAV
SCHEMBL7490231 0.77 GAA (0.58) GAARAB9AITGB3ITGA2B
SCHEMBL6093237 0.77 GAA (0.64) GAARAB9A
Hydrochloric Acid SCHEMBL7482009 0.76 ITGB3 (0.67) ITGB1ITGA5ITGB3ITGA2BITGAV
Hydrochloric Acid SCHEMBL7482028 0.76 ITGB3 (0.67) ITGB1ITGA5ITGB3ITGA2BITGAV
SCHEMBL22604665 0.76 GAA (0.91) GAARAB9AITGB3ITGA2BPPARG

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 1 patent. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-5741796-A Pyridyl and naphthyridyl compounds for inhibiting osteoclast-mediated bone resorption MERCK & CO., INC. (US) 1998-04-21 US disclosed