SCHEMBL5086052

SCHEMBL5086052

CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(NCCNc5ccccn5)nc43)[C@H](O)[C@@H]2O)n1

nearest known ligand 0.68

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
ADORA3 P0DMS8 20/20 0.68
ADORA2A P29274 20/20 0.68
ADORA1 P30542 13/20 0.68
ADORA2B P29275 11/20 0.68

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
Trifluoroacetic Acid SCHEMBL7229816 0.94 ADORA3 (0.67) ADORA3ADORA2AADORA1ADORA2B
SCHEMBL7460251 0.88 ADORA3 (0.56) ADORA3ADORA2AADORA1ADORA2B
SCHEMBL7460257 0.87 ADORA3 (0.55) ADORA3ADORA2AADORA1ADORA2B
SCHEMBL7454355 0.87 ADORA3 (0.56) ADORA3ADORA2AADORA1ADORA2B
SCHEMBL7450664 0.86 ADORA3 (0.68) ADORA3ADORA2AADORA1ADORA2B
SCHEMBL7455027 0.85 ADORA3 (0.74) ADORA3ADORA2AADORA1ADORA2B
SCHEMBL5089330 0.85 ADORA3 (0.69) ADORA3ADORA2AADORA1ADORA2B
SCHEMBL7458739 0.85 ADORA3 (0.66) ADORA3ADORA2AADORA1ADORA2B
Acetic Acid SCHEMBL7229468 0.84 ADORA3 (0.53) ADORA3ADORA2AADORA1ADORA2B
SCHEMBL7455492 0.84 ADORA3 (0.77) ADORA3ADORA2AADORA1ADORA2B

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