SCHEMBL21975293

SCHEMBL21975293

CC1(C)OCC(COc2nc(N)c3nc(Br)n(C4CCCCO4)c3n2)O1

nearest known ligand 0.33

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 4/20 0.33
ADORA3 P0DMS8 3/20 0.33
ADORA1 P30542 3/20 0.33
ADORA2B P29275 3/20 0.33
TLR7 Q9NYK1 1/20 0.32
PDE8B O95263 4/20 0.31
CA2 P00918 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
SCHEMBL21975302 0.89 PDE8B (0.32) ADORA2AADORA2BTLR7PDE8BCA2
SCHEMBL12157657 0.86 PDE8B (0.38) ADORA2AADORA3ADORA1ADORA2BTLR7
SCHEMBL4554123 0.85 PDE8B (0.39) ADORA2AADORA3ADORA1ADORA2BTLR7
SCHEMBL2199473 0.85 PDE8B (0.39) ADORA2AADORA3ADORA1ADORA2BTLR7
SCHEMBL21975299 0.83 TP53 (0.45) ADORA2AADORA3ADORA1ADORA2B
SCHEMBL2199490 0.82 ADORA2A (0.46) ADORA2AADORA3ADORA1ADORA2BTLR7
SCHEMBL12726866 0.80 TLR7 (0.41) ADORA2AADORA3ADORA1ADORA2BTLR7
SCHEMBL2198592 0.79 TLR7 (0.41) ADORA2AADORA3ADORA1ADORA2BTLR7
SCHEMBL567681 0.78 TLR7 (0.48) ADORA2AADORA2BTLR7
SCHEMBL29809145 0.78 TLR7 (0.48) ADORA2AADORA2BTLR7

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-3355933-B1 ADENINE CONJUGATE COMPOUNDS AND THEIR USE AS VACCINE ADJUVANTS SUMITOMO DAINIPPON PHARMA CO LTD (JP) 2020-05-06 EP disclosed