SCHEMBL5086112

SCHEMBL5086112

CC(C)n1nnc([C@H]2O[C@@H](n3cnc4c(N(CO)CCc5ccccc5)nc(NCCc5ccccn5)nc43)[C@H](O)[C@@H]2O)n1

nearest known ligand 0.49

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
ADORA3 P0DMS8 11/20 0.47
ADORA2A P29274 10/20 0.47
ADORA1 P30542 7/20 0.47
ADORA2B P29275 6/20 0.47
PGK1 P00558 3/20 0.45
PGK2 P07205 3/20 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 SCHEMBL7229780 0.97 ADORA3 (0.44) ADORA3ADORA2AADORA1ADORA2BPGK1
SCHEMBL7454684 0.91 ADORA3 (0.46) ADORA3ADORA2AADORA1ADORA2BPGK1
SCHEMBL7229790 0.91 PGK1 (0.40) ADORA3ADORA2AADORA1ADORA2BPGK1
Formic Acid SCHEMBL7229726 0.89 ADORA3 (0.43) ADORA3ADORA2AADORA1ADORA2BPGK1
SCHEMBL5086118 0.83 ADORA2A (0.58) ADORA3ADORA2AADORA1ADORA2BPGK1
SCHEMBL7455516 0.83 PGK1 (0.46) ADORA3ADORA2AADORA1ADORA2BPGK1
SCHEMBL7463422 0.83 ADORA3 (0.53) ADORA3ADORA2AADORA1ADORA2B
SCHEMBL7229734 0.83 PGK1 (0.39) ADORA3ADORA2AADORA1ADORA2BPGK1
Acetic Acid SCHEMBL7223368 0.81 ADORA3 (0.51) ADORA3ADORA2AADORA1ADORA2B
Formic Acid SCHEMBL7222865 0.81 PGK1 (0.44) ADORA3ADORA2AADORA1ADORA2BPGK1

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