SCHEMBL3957879

SCHEMBL3957879

CN(c1nccc(-c2ccc(C(=O)OC(C)(C)C)cc2)n1)C1CC1

nearest known ligand 0.43

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
HDAC8 Q9BY41 1/20 0.43
HDAC6 Q9UBN7 1/20 0.43
GPR119 Q8TDV5 15/20 0.41
DYRK1A Q13627 1/20 0.40
USP30 Q70CQ3 1/20 0.40
CA12 O43570 1/20 0.40
CA1 P00915 1/20 0.40
CA2 P00918 1/20 0.40
CA9 Q16790 1/20 0.40
CA14 Q9ULX7 1/20 0.40

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
SCHEMBL2581729 0.81 ATR (0.45) HDAC8HDAC6GPR119
SCHEMBL3956297 0.76 AAK1 (0.48) CA12CA1CA2CA9CA14
SCHEMBL3957883 0.74 VCP (0.58) USP30
SCHEMBL3654119 0.73 USP30 (0.48) GPR119USP30
SCHEMBL28430951 0.70 CA12 (0.47) HDAC6CA12CA1CA2CA9
SCHEMBL6350965 0.68 CA12 (0.71) CA12CA1CA2CA9CA14
SCHEMBL4522505 0.68 DKK1 (0.44) HDAC8HDAC6DYRK1ACA12
SCHEMBL2119508 0.67 TP53 (0.53) GPR119CA12CA1CA2CA9
SCHEMBL21056008 0.67 CA12 (0.50) GPR119CA12CA1CA2CA9
SCHEMBL30436074 0.67 CA12 (0.50) GPR119CA12CA1CA2CA9

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
WO-2009034390-A1 HETEROCYCLIC DERIVATIVES AND THEIR USE IN TREATING HEPATITIS C ARROW THERAPEUTICS LIMITED (GB) 2009-03-19 WO disclosed