SCHEMBL9987674

SCHEMBL9987674

CC(C)Oc1cc(B2OC(C)(C)C(C)(C)O2)cc(Oc2ccc(S(C)(=O)=O)cc2)n1

nearest known ligand 0.39

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
GCK P35557 13/20 0.39
CA1 P00915 2/20 0.39
CA2 P00918 2/20 0.39
CA9 Q16790 2/20 0.39
PTGS2 P35354 5/20 0.37
PTGS1 P23219 2/20 0.35
CA12 O43570 1/20 0.34
CA3 P07451 1/20 0.34
CA4 P22748 1/20 0.34
CA6 P23280 1/20 0.34
CA5A P35218 1/20 0.34
CA7 P43166 1/20 0.34
CA14 Q9ULX7 1/20 0.34
CA5B Q9Y2D0 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
SCHEMBL9987396 0.83 GCK (0.51) GCKCA1CA2CA9PTGS2
SCHEMBL2656722 0.76 GCK (0.47) GCKPTGS2
SCHEMBL9987882 0.74 GCK (0.47) GCKPTGS2PTGS1
SCHEMBL2659524 0.74 GCK (0.45) GCKCA1CA2CA9PTGS2
SCHEMBL422979 0.73 GCK (0.51) GCK
SCHEMBL423250 0.73 CA1 (0.43) GCKCA1CA2CA9PTGS2
SCHEMBL25408676 0.71 PTGS1 (0.33) PTGS2PTGS1
SCHEMBL16496761 0.70 CA1 (0.43) CA1CA2CA9PTGS2PTGS1
SCHEMBL10904 0.70 CA1 (0.56) CA1CA2CA9CA12CA3
SCHEMBL2667759 0.69 GCK (0.47) GCKPTGS2

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-2011158149-A1 2-(3,5-DISUBSTITUTEDPHENYL)PYRIMIDIN-4(3H)-ONE DERIVATIVES PFIZER INC. (US) 2011-12-22 WO disclosed