SCHEMBL4764058

SCHEMBL4764058

O=c1c([N+](=O)[O-])c(/C=C/c2cnn(Cc3ccccc3F)c2)n(C(F)c2ccccc2)c(=O)n1C(F)c1ccccc1

nearest known ligand 0.37

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
MAPT P10636 4/20 0.37
ALDH1A1 P00352 4/20 0.37
PKM P14618 2/20 0.37
L3MBTL1 Q9Y468 1/20 0.37
ADORA2A P29274 1/20 0.33
ADORA2B P29275 1/20 0.33
ADORA1 P30542 1/20 0.33
PKLR P30613 1/20 0.33
GAA P10253 1/20 0.33
SCD O00767 2/20 0.33
SCD5 Q86SK9 2/20 0.33
POLB P06746 1/20 0.32
SMN1; SMN2 Q16637 1/20 0.32
CYP1A2 P05177 1/20 0.32
CYP2C19 P33261 1/20 0.32
GNRHR P30968 1/20 0.31
MAPK1 P28482 1/20 0.31
MITF O75030 1/20 0.31
HDAC2 Q92769 2/20 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
SCHEMBL4764062 1.00 MAPT (0.37) MAPTALDH1A1PKML3MBTL1ADORA2A
SCHEMBL4765672 0.89 ADORA2A (0.36) MAPTALDH1A1ADORA2AADORA2BADORA1
SCHEMBL4765675 0.89 ADORA2A (0.36) MAPTALDH1A1ADORA2AADORA2BADORA1
SCHEMBL4765703 0.89 MAPT (0.36) MAPTALDH1A1PKML3MBTL1ADORA2A
SCHEMBL4765715 0.89 MAPT (0.36) MAPTALDH1A1PKML3MBTL1ADORA2A
SCHEMBL4762387 0.88 ALDH1A1 (0.38) MAPTALDH1A1L3MBTL1ADORA2AADORA2B
SCHEMBL4762384 0.88 ALDH1A1 (0.38) MAPTALDH1A1L3MBTL1ADORA2AADORA2B
SCHEMBL4771422 0.85 MAPT (0.38) MAPTALDH1A1PKML3MBTL1ADORA2A
SCHEMBL4771433 0.85 MAPT (0.38) MAPTALDH1A1PKML3MBTL1ADORA2A
SCHEMBL4864909 0.83 ADORA2B (0.43) MAPTALDH1A1PKML3MBTL1ADORA2A

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