SCHEMBL20054417

SCHEMBL20054417

O=C(NCc1ncc(-c2ccc(-c3ccc4c(ccc5nc(CNC(=O)C6CCC(F)(F)CC6)[nH]c54)c3)cc2)[nH]1)C1CCC(F)(F)CC1

nearest known ligand 0.49

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
GSK3B P49841 11/20 0.49
DYRK1A Q13627 11/20 0.49
WNT1 P04628 9/20 0.41
HDAC3 O15379 1/20 0.36
HDAC1 Q13547 1/20 0.36
ABL1 P00519 6/20 0.34
PDPK1 O15530 1/20 0.34

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
SCHEMBL20054506 0.91 GSK3B (0.45) GSK3BDYRK1AWNT1ABL1PDPK1
SCHEMBL20054445 0.87 GSK3B (0.48) GSK3BDYRK1AWNT1HDAC3HDAC1
SCHEMBL20054567 0.87 GSK3B (0.48) GSK3BDYRK1AWNT1HDAC3HDAC1
SCHEMBL20054480 0.86 GSK3B (0.61) GSK3BDYRK1AWNT1ABL1
SCHEMBL20054523 0.85 GSK3B (0.53) GSK3BDYRK1AWNT1HDAC3HDAC1
SCHEMBL20221305 0.84 GSK3B (0.44) GSK3BDYRK1AWNT1HDAC3HDAC1
SCHEMBL20054419 0.83 GSK3B (0.60) GSK3BDYRK1AWNT1HDAC3HDAC1
SCHEMBL20054426 0.80 GSK3B (0.37) GSK3BDYRK1AWNT1PDPK1
SCHEMBL20054393 0.80 GSK3B (0.43) GSK3BDYRK1AWNT1HDAC3HDAC1
SCHEMBL20221280 0.78 GSK3B (0.37) GSK3BDYRK1AWNT1PDPK1

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-3019196-B1 COMBINATIONS OF HEPATITIS C VIRUS INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2018-06-06 EP disclosed
EP-2802326-B1 HEPATITIS C VIRUS INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2018-04-18 EP disclosed