SCHEMBL8892944

SCHEMBL8892944

C[C@@H](NC(=O)C1CN(c2ccc(-c3noc(=O)[nH]3)cc2)C(=O)O1)C(=O)O

nearest known ligand 0.49

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ITGB3 P05106 5/20 0.49
ITGA2B P08514 5/20 0.49
F10 P00742 2/20 0.49
ADH5 P11766 1/20 0.40
XDH P47989 2/20 0.37
SLC22A12 Q96S37 1/20 0.37
RARA P10276 1/20 0.36
PLA2G2A P14555 1/20 0.36
ALDH1A1 P00352 1/20 0.35
CCKBR P32239 2/20 0.35
DPP4 P27487 1/20 0.35
KCNH2 Q12809 1/20 0.35
DPP7 Q9UHL4 1/20 0.35

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
SCHEMBL7460284 0.91 ITGB3 (0.46) ITGB3ITGA2BF10ADH5XDH
SCHEMBL7468374 0.87 ITGB3 (0.43) ITGB3ITGA2BF10ADH5XDH
SCHEMBL8893341 0.83 ITGB3 (0.56) ITGB3ITGA2BF10ADH5XDH
SCHEMBL8892492 0.82 ITGB3 (0.49) ITGB3ITGA2BF10ADH5XDH
SCHEMBL8892912 0.81 ADORA2A (0.50) ITGB3ITGA2BF10ALDH1A1
SCHEMBL7463090 0.81 ITGB3 (0.53) ITGB3ITGA2BF10ADH5XDH
SCHEMBL7457540 0.76 ITGB3 (0.44) ITGB3ITGA2BF10
SCHEMBL7452003 0.76 ITGB3 (0.46) ITGB3ITGA2BF10
SCHEMBL7460203 0.75 ITGB3 (0.43) ITGB3ITGA2BF10ALDH1A1
SCHEMBL7461633 0.74 ITGB3 (0.51) ITGB3ITGA2BF10ADH5XDH

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-5614535-A Adhesion receptor antagonists MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 1997-03-25 US disclosed