SCHEMBL4078631

SCHEMBL4078631

COc1ccc(C(OCC23CN(C(=O)COc4ccccc4)OC(C(n4ccc(=O)[nH]c4=O)O2)C3O)(c2ccccc2)c2ccc(OC)cc2)cc1

nearest known ligand 0.37

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
NT5E P21589 1/20 0.36
TYMP P19971 1/20 0.35
P2RY6 Q15077 1/20 0.34
P2RY14 Q15391 1/20 0.34
GHSR Q92847 1/20 0.34
MAPK1 P28482 1/20 0.33
DUT P33316 5/20 0.33
SLC6A1 P30531 2/20 0.33
SLC6A11 P48066 1/20 0.33
ALDH1A1 P00352 2/20 0.32
KDM4E B2RXH2 1/20 0.32
ORAI1 Q96D31 1/20 0.32
SMN1; SMN2 Q16637 1/20 0.32

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
SCHEMBL4075035 0.88 NT5E (0.40) NT5ETYMPP2RY6P2RY14DUT
SCHEMBL4083482 0.84 P2RY6 (0.39) NT5ETYMPP2RY6P2RY14ALDH1A1
SCHEMBL13722156 0.84 NT5E (0.39) NT5EP2RY6P2RY14
SCHEMBL1098282 0.83 P2RY6 (0.38) NT5ETYMPP2RY6P2RY14DUT
SCHEMBL4074748 0.83 P2RY6 (0.38) NT5ETYMPP2RY6P2RY14DUT
SCHEMBL13722164 0.83 NT5E (0.39) NT5EP2RY6P2RY14DUT
SCHEMBL4078638 0.82 NT5E (0.38) NT5EP2RY14GHSRMAPK1DUT
SCHEMBL4078632 0.82 NT5E (0.40) NT5EP2RY6P2RY14GHSRMAPK1
SCHEMBL13721986 0.81 NT5E (0.39) NT5EP2RY6P2RY14DUT
SCHEMBL1096814 0.79 P2RY6 (0.38) NT5ETYMPP2RY6P2RY14DUT

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
US-7569686-B1 Compounds and methods for synthesis of bicyclic nucleic acid analogs ISIS PHARMACEUTICALS, INC. (US) 2009-08-04 US disclosed