SCHEMBL4950993

SCHEMBL4950993

NCC1CC(c2ccc([AsH]c3ccncc3)cc2F)=NO1

nearest known ligand 0.41

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
HDAC6 Q9UBN7 1/20 0.41
POLB P06746 1/20 0.33
MIF P14174 6/20 0.32
CALML3 P27482 1/20 0.32
ITGB3 P05106 1/20 0.32
ITGA2B P08514 1/20 0.32
MAPT P10636 1/20 0.30

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
SCHEMBL4950987 0.81 POLB (0.46) HDAC6POLBMIFITGB3ITGA2B
SCHEMBL3984480 0.79 HDAC6 (0.39) HDAC6POLBMIFITGB3ITGA2B
SCHEMBL2673670 0.71 MIF (0.44) HDAC6MIF
SCHEMBL3986285 0.69 HDAC6 (0.41) HDAC6MAPT
SCHEMBL3986321 0.69 MIF (0.46) HDAC6MIF
SCHEMBL7508023 0.69 MIF (0.46) HDAC6MIF
SCHEMBL3985978 0.67 HDAC6 (0.50) HDAC6MIFCALML3
SCHEMBL29644199 0.66 MIF (0.44) MIF
SCHEMBL3984080 0.66 F2 (0.40)
SCHEMBL6853296 0.64 POLB (0.53) POLBMIF

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
EP-1893572-A2 FACTOR XA INHIBITORS MILLENNIUM PHARMACEUTICALS, INC. (US) 2008-03-05 EP disclosed
WO-2006002099-A2 FACTOR XA INHIBITORS MILLENNIUM PHARMACEUTICALS, INC. (US) 2006-01-05 WO disclosed