SCHEMBL7223373

SCHEMBL7223373

CCn1nnc([C@H]2O[C@@H](n3cnc4c(N(CO)CCc5ccccc5)nc(NCCc5cn(C)cn5)nc43)[C@H](OC(C)=O)[C@@H]2O)n1

nearest known ligand 0.44

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
ADORA3 P0DMS8 19/20 0.44
ADORA2A P29274 19/20 0.44
ADORA1 P30542 16/20 0.44
ADORA2B P29275 15/20 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
Acetic Acid SCHEMBL7223368 0.93 ADORA3 (0.51) ADORA3ADORA2AADORA1ADORA2B
SCHEMBL7463422 0.91 ADORA3 (0.53) ADORA3ADORA2AADORA1ADORA2B
SCHEMBL7455516 0.85 PGK1 (0.46) ADORA3ADORA2AADORA1ADORA2B
SCHEMBL7454684 0.84 ADORA3 (0.46) ADORA3ADORA2AADORA1ADORA2B
Formic Acid SCHEMBL7222865 0.83 PGK1 (0.44) ADORA3ADORA2AADORA1ADORA2B
SCHEMBL7231458 0.82 ADORA3 (0.48) ADORA3ADORA2AADORA1ADORA2B
SCHEMBL7222875 0.82 PGK1 (0.40) ADORA3ADORA2AADORA1ADORA2B
Formic Acid SCHEMBL7229726 0.82 ADORA3 (0.43) ADORA3ADORA2AADORA1ADORA2B
SCHEMBL7224891 0.82 ADORA3 (0.44) ADORA3ADORA2AADORA1ADORA2B
SCHEMBL7229734 0.82 PGK1 (0.39) 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 5 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6528494-B2 Antiinflammatory agents COX BRIAN (GB) 2003-03-04 US disclosed
EP-0948509-B1 2-(PURIN-9-YL)-TETRAHYDROFURAN-3,4-DIOL DERIVATIVES GLAXO GROUP LTD (GB) 2002-10-16 EP disclosed
US-6426337-B1 ANTIINFLAMMATORY AGENTS SMITHKLINE BEECHAM CORPORATION 2002-07-30 US disclosed
EP-0948509-A1 2-(PURIN-9-YL)-TETRAHYDROFURAN-3,4-DIOL DERIVATIVES GLAXO GROUP LIMITED (GB) 1999-10-13 EP disclosed
WO-1998028319-A1 2-(PURIN-9-YL)-TETRAHYDROFURAN-3,4-DIOL DERIVATIVES GLAXO GROUP LIMITED (GB) 1998-07-02 WO disclosed