SCHEMBL5548952

SCHEMBL5548952

CC(C)(C)c1cn2c(=O)[nH]nc2c(NCC2CCC3CC2C3(C)C)n1

nearest known ligand 0.36

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
CNR2 P34972 5/20 0.36
TBXA2R P21731 2/20 0.34
HDAC6 Q9UBN7 2/20 0.34
MAPK14 Q16539 4/20 0.33
EPHX2 P34913 1/20 0.33
CNR1 P21554 2/20 0.33
OPRM1 P35372 1/20 0.32
OPRK1 P41145 1/20 0.32
OPRL1 P41146 1/20 0.32
SCN9A Q15858 2/20 0.31
HSD11B1 P28845 1/20 0.30
OGFRL1 Q5TC84 1/20 0.30

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
SCHEMBL5548954 1.00 CNR2 (0.36) CNR2TBXA2RHDAC6MAPK14EPHX2
SCHEMBL5545643 0.79 GSK3B (0.34)
SCHEMBL5549024 0.74 KAT2B (0.41)
SCHEMBL5549427 0.74 JAK2 (0.31)
SCHEMBL5545569 0.74 DRD2 (0.41)
SCHEMBL3521775 0.72 GSK3B (0.36)
SCHEMBL3529268 0.72 ADORA1 (0.37)
SCHEMBL5545590 0.72 GSK3B (0.35)
SCHEMBL5549004 0.72 PDE10A (0.39)
SCHEMBL3522887 0.71 SYK (0.34)

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-1678180-B1 SUBSTITUTED 2H-[1,2,4]TRIAZOLO 4,3-A PYRAZINES AS GSK-3 INHIBITORS PFIZER PROD INC (US) 2007-08-08 EP disclosed