SCHEMBL5822097

SCHEMBL5822097

CN(C)CCOc1ccc2nc(NCc3ccc(C(=O)Nc4cc(-c5cccs5)ccc4N)cc3)sc2c1.CN(C)CCOc1ccc2nc(SCc3ccc(C(=O)Nc4cc(-c5cccs5)ccc4N)cc3)[nH]c2c1

nearest known ligand 0.50

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
HDAC1 Q13547 17/20 0.50
HDAC2 Q92769 7/20 0.47
AURKB Q96GD4 1/20 0.47
HDAC3 O15379 1/20 0.43
HDAC4 P56524 1/20 0.43
HDAC7 Q8WUI4 1/20 0.43
HDAC10 Q969S8 1/20 0.43
HDAC11 Q96DB2 1/20 0.43
HDAC8 Q9BY41 1/20 0.43
HDAC6 Q9UBN7 1/20 0.43
HDAC9 Q9UKV0 1/20 0.43
HDAC5 Q9UQL6 1/20 0.43

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
SCHEMBL1066944 0.92 HDAC1 (0.58) HDAC1HDAC2HDAC3HDAC4HDAC7
SCHEMBL1063793 0.83 HDAC1 (0.49) HDAC1HDAC2HDAC3HDAC4HDAC7
SCHEMBL1068677 0.81 HDAC1 (0.49) HDAC1HDAC2HDAC3HDAC4HDAC7
SCHEMBL210479 0.79 HDAC1 (0.77) HDAC1AURKB
SCHEMBL5786489 0.75 AURKB (0.52) HDAC1HDAC2AURKB
SCHEMBL12963075 0.73 HDAC1 (0.55) HDAC1HDAC2HDAC3
SCHEMBL1068600 0.73 HDAC1 (0.54) HDAC1HDAC2HDAC3
SCHEMBL210833 0.72 AURKB (0.60) HDAC1AURKB
SCHEMBL1067284 0.70 AURKB (0.71) HDAC1AURKB
SCHEMBL4579360 0.70 HDAC1 (0.82) HDAC1HDAC2HDAC3HDAC8

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-1663953-A1 INHIBITORS OF HISTONE DEACETYLASE Methylgene, Inc. (CA) 2006-06-07 EP disclosed
WO-2005030705-A1 INHIBITORS OF HISTONE DEACETYLASE METHYLGENE, INC. (CA) 2005-04-07 WO disclosed