SCHEMBL4769240

SCHEMBL4769240

COc1ccc(Cn2c(/C=C/c3cnn(Cc4ccccc4C(F)(F)F)c3)c([N+](=O)[O-])c(=O)n(C(F)c3ccccc3)c2=O)cc1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NPBWR1 P48145 1/20 0.40
ALDH1A1 P00352 2/20 0.37
MAPT P10636 1/20 0.37
MAPK1 P28482 1/20 0.37
CMA1 P23946 2/20 0.35
ADORA2A P29274 1/20 0.34
ADORA2B P29275 1/20 0.34
ADORA1 P30542 1/20 0.34
PDE1A P54750 2/20 0.34
PDE1B Q01064 2/20 0.34
PDE1C Q14123 2/20 0.34
ERCC5 P28715 1/20 0.33
P2RX7 Q99572 1/20 0.32
MEN1 O00255 1/20 0.32
KMT2A Q03164 1/20 0.32
PARG Q86W56 1/20 0.31
SCD5 Q86SK9 1/20 0.31
GNRHR P30968 2/20 0.31
KLKB1 P03952 1/20 0.31
DCTPP1 Q9H773 1/20 0.31

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
SCHEMBL4769244 1.00 NPBWR1 (0.40) NPBWR1ALDH1A1MAPTMAPK1CMA1
SCHEMBL4762387 0.92 ALDH1A1 (0.38) ALDH1A1MAPTMAPK1ADORA2AADORA2B
SCHEMBL4762384 0.92 ALDH1A1 (0.38) ALDH1A1MAPTMAPK1ADORA2AADORA2B
SCHEMBL4762538 0.91 NPBWR1 (0.44) NPBWR1ALDH1A1MAPTMAPK1CMA1
SCHEMBL4762462 0.91 NPBWR1 (0.44) NPBWR1ALDH1A1MAPTMAPK1CMA1
SCHEMBL4765675 0.89 ADORA2A (0.36) NPBWR1ALDH1A1MAPTMAPK1ADORA2A
SCHEMBL4765672 0.89 ADORA2A (0.36) NPBWR1ALDH1A1MAPTMAPK1ADORA2A
SCHEMBL4889399 0.88 NPBWR1 (0.41) NPBWR1CMA1ADORA2AADORA2BADORA1
SCHEMBL4769234 0.87 NPBWR1 (0.41) NPBWR1ALDH1A1MAPTMAPK1CMA1
SCHEMBL4767913 0.86 MAPT (0.43) ALDH1A1MAPTMAPK1PDE1APDE1B

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-1678181-B1 A2B ADENOSINE RECEPTOR ANTAGONISTS CV THERAPEUTICS INC (US) 2008-12-31 EP disclosed