SCHEMBL5086172

SCHEMBL5086172

CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(NCCN5CCCCC5)nc43)[C@H](O)[C@@H]2O)n1

nearest known ligand 0.71

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 20/20 0.71
ADORA3 P0DMS8 10/20 0.55
ADORA2B P29275 10/20 0.55
ADORA1 P30542 9/20 0.55

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
SCHEMBL8451075 0.99 ADORA2A (0.70) ADORA2AADORA3ADORA2BADORA1
SCHEMBL5089331 0.99 ADORA2A (0.70) ADORA2AADORA3ADORA2BADORA1
SCHEMBL7087538 0.95 ADORA2A (0.70) ADORA2AADORA3ADORA2BADORA1
SCHEMBL7089485 0.95 ADORA2A (0.70) ADORA2AADORA3ADORA2BADORA1
SCHEMBL7135983 0.95 ADORA2A (0.70) ADORA2AADORA3ADORA2BADORA1
Trifluoroacetic Acid SCHEMBL7222072 0.95 ADORA2A (0.73) ADORA2AADORA3ADORA2BADORA1
SCHEMBL7088171 0.95 ADORA2A (0.69) ADORA2AADORA3ADORA2BADORA1
SCHEMBL7763687 0.95 ADORA2A (0.69) ADORA2AADORA3ADORA2BADORA1
Trifluoroacetic Acid SCHEMBL7231196 0.94 ADORA2A (0.72) ADORA2AADORA3ADORA2BADORA1
SCHEMBL5088946 0.94 ADORA2A (0.62) ADORA2AADORA3ADORA2BADORA1

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 6 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
JP-4156035-B2 2008-09-24 JP claimed
EP-0948509-B1 2-(PURIN-9-YL)-TETRAHYDROFURAN-3,4-DIOL DERIVATIVES GLAXO GROUP LTD (GB) 2002-10-16 EP claimed
US-6426337-B1 ANTIINFLAMMATORY AGENTS SMITHKLINE BEECHAM CORPORATION 2002-07-30 US claimed
JP-2001506668-A 2001-05-22 JP claimed
EP-0948509-A1 2-(PURIN-9-YL)-TETRAHYDROFURAN-3,4-DIOL DERIVATIVES GLAXO GROUP LIMITED (GB) 1999-10-13 EP claimed
WO-1998028319-A1 2-(PURIN-9-YL)-TETRAHYDROFURAN-3,4-DIOL DERIVATIVES GLAXO GROUP LIMITED (GB) 1998-07-02 WO claimed