SCHEMBL5086039

SCHEMBL5086039

Cn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N(CO)CCc5ccccc5)nc43)[C@H](O)[C@@H]2O)n1

nearest known ligand 0.50

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 14/20 0.49
ADORA3 P0DMS8 9/20 0.49
ADORA2B P29275 9/20 0.49
ADORA1 P30542 9/20 0.49
PGK1 P00558 1/20 0.45
PGK2 P07205 1/20 0.45

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
Formic Acid SCHEMBL7231158 0.97 ADORA2A (0.48) ADORA2AADORA3ADORA2BADORA1
SCHEMBL7231166 0.91 ADORA2A (0.46) ADORA2AADORA3ADORA2BADORA1
SCHEMBL5094337 0.90 ADORA2A (0.50) ADORA2AADORA3ADORA2BADORA1
Formic Acid SCHEMBL7231852 0.87 ADORA2A (0.49) ADORA2AADORA3ADORA2BADORA1
SCHEMBL5089427 0.87 ADORA3 (0.58) ADORA2AADORA3ADORA2BADORA1
SCHEMBL7455168 0.86 ADORA3 (0.47) ADORA2AADORA3ADORA2BADORA1
SCHEMBL7459232 0.86 ADORA3 (0.52) ADORA2AADORA3ADORA2BADORA1
SCHEMBL7105567 0.86 ADORA2A (0.50) ADORA2AADORA3ADORA2BADORA1PGK1
SCHEMBL7456601 0.86 ADORA3 (0.58) ADORA2AADORA3ADORA2BADORA1
SCHEMBL7100461 0.85 ADORA2A (0.49) ADORA2AADORA3ADORA2BADORA1PGK1

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