SCHEMBL4581990

SCHEMBL4581990

O=C(O)[C@H]1CN(c2nc3nc(C4CCC4)ncc3s2)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HDAC3 O15379 3/20 0.41
HDAC4 P56524 3/20 0.41
HDAC1 Q13547 3/20 0.41
HDAC7 Q8WUI4 3/20 0.41
HDAC2 Q92769 3/20 0.41
HDAC10 Q969S8 3/20 0.41
HDAC11 Q96DB2 3/20 0.41
HDAC8 Q9BY41 3/20 0.41
HDAC6 Q9UBN7 3/20 0.41
HDAC9 Q9UKV0 3/20 0.41
HDAC5 Q9UQL6 3/20 0.41
MEN1 O00255 1/20 0.40
KMT2A Q03164 1/20 0.40
MMP1 P03956 3/20 0.38
MMP9 P14780 3/20 0.38
MMP13 P45452 2/20 0.38
MMP3 P08254 2/20 0.37
MMP7 P09237 2/20 0.37
AKR1C3 P42330 1/20 0.36
HSD11B1 P28845 1/20 0.36

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
SCHEMBL2689370 0.97 HDAC3 (0.42) HDAC3HDAC4HDAC1HDAC7HDAC2
SCHEMBL2689375 0.97 HDAC3 (0.42) HDAC3HDAC4HDAC1HDAC7HDAC2
SCHEMBL4579620 0.91 HDAC3 (0.40) HDAC3HDAC4HDAC1HDAC7HDAC2
SCHEMBL2445534 0.89 AADAT (0.42) HDAC3HDAC4HDAC1HDAC7HDAC2
SCHEMBL4581357 0.88 HDAC3 (0.44) HDAC3HDAC4HDAC1HDAC7HDAC2
SCHEMBL4581364 0.88 HDAC3 (0.44) HDAC3HDAC4HDAC1HDAC7HDAC2
SCHEMBL4581693 0.87 HDAC3 (0.41) HDAC3HDAC4HDAC1HDAC7HDAC2
SCHEMBL2440980 0.86 AADAT (0.43) HDAC3HDAC4HDAC1HDAC7HDAC2
SCHEMBL2442905 0.86 TRPA1 (0.43) HDAC3HDAC4HDAC1HDAC7HDAC2
SCHEMBL4582414 0.85 HDAC3 (0.42) HDAC3HDAC4HDAC1HDAC7HDAC2

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
EP-2009004-A1 NOVEL PIPERAZINE COMPOUND, AND USE THEREOF AS HCV POLYMERASE INHIBITOR Japan Tobacco, Inc. (JP) 2008-12-31 EP disclosed