SCHEMBL4762596

SCHEMBL4762596

O=c1c([N+](=O)[O-])c(C=Cc2cnn(Cc3ccccc3F)c2)n(Cc2ccncc2)c(=O)n1Cc1ccncc1

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 3/20 0.37
ALDH1A1 P00352 3/20 0.37
L3MBTL1 Q9Y468 2/20 0.37
PKM P14618 2/20 0.37
ADORA2A P29274 1/20 0.37
ADORA2B P29275 1/20 0.37
ADORA1 P30542 1/20 0.37
TP53 P04637 1/20 0.34
HDAC2 Q92769 2/20 0.33
PDE4A P27815 1/20 0.33
GAA P10253 1/20 0.33
LMNA P02545 1/20 0.33
SMN1; SMN2 Q16637 1/20 0.33
HIF1A Q16665 1/20 0.33
BRD4 O60885 1/20 0.33
HSPD1 P10809 1/20 0.32
HSPE1 P61604 1/20 0.32
SCD O00767 1/20 0.32
SCD5 Q86SK9 1/20 0.32
PKLR P30613 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
SCHEMBL4762591 1.00 MAPT (0.37) MAPTALDH1A1L3MBTL1PKMADORA2A
SCHEMBL4770638 0.93 ADORA2A (0.33) MAPTALDH1A1L3MBTL1PKMADORA2A
SCHEMBL4770647 0.93 ADORA2A (0.33) MAPTALDH1A1L3MBTL1PKMADORA2A
SCHEMBL4764053 0.92 ALDH1A1 (0.41) MAPTALDH1A1L3MBTL1PKMADORA2A
SCHEMBL4767283 0.91 ADORA2A (0.35) MAPTALDH1A1L3MBTL1PKMADORA2A
SCHEMBL4767273 0.91 ADORA2A (0.35) MAPTALDH1A1L3MBTL1PKMADORA2A
SCHEMBL4763420 0.90 ADORA2A (0.39) ALDH1A1ADORA2AADORA2BADORA1PDE4A
SCHEMBL4763418 0.90 ADORA2A (0.39) ALDH1A1ADORA2AADORA2BADORA1PDE4A
SCHEMBL4767816 0.89 MAPT (0.42) MAPTALDH1A1L3MBTL1PKMADORA2A
SCHEMBL4767823 0.89 MAPT (0.42) MAPTALDH1A1L3MBTL1PKMADORA2A

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