SCHEMBL5086058

SCHEMBL5086058

CC(C)n1nnc([C@H]2O[C@@H](n3cnc4c(NCCC(C)(C)C)nc(NCCc5cn(C)cn5)nc43)[C@H](O)[C@@H]2O)n1

nearest known ligand 0.45

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
PGK1 P00558 3/20 0.45
PGK2 P07205 3/20 0.45
ADORA2A P29274 17/20 0.44
ADORA3 P0DMS8 16/20 0.44
ADORA1 P30542 12/20 0.44
ADORA2B P29275 11/20 0.44

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 SCHEMBL7226417 0.97 ADORA2A (0.42) PGK1PGK2ADORA2AADORA3ADORA1
SCHEMBL7457645 0.92 PGK1 (0.46) PGK1PGK2ADORA2AADORA3ADORA1
SCHEMBL7455750 0.92 ADORA3 (0.54) ADORA2AADORA3ADORA1ADORA2B
SCHEMBL5140027 0.91 PGK1 (0.57) PGK1PGK2ADORA2AADORA3ADORA1
SCHEMBL7226421 0.91 ADORA2A (0.41) PGK1PGK2ADORA2AADORA3ADORA1
SCHEMBL7226424 0.91 ADORA2A (0.41) PGK1PGK2ADORA2AADORA3ADORA1
SCHEMBL5086139 0.89 PGK1 (0.51) PGK1PGK2ADORA2AADORA3ADORA1
Formic Acid SCHEMBL7224022 0.89 PGK1 (0.44) PGK1PGK2ADORA2AADORA3ADORA1
SCHEMBL5093527 0.89 ADORA3 (0.49) ADORA2AADORA3ADORA1ADORA2B
Acetic Acid SCHEMBL7224889 0.89 ADORA3 (0.51) ADORA2AADORA3ADORA1ADORA2B

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