SCHEMBL5093553

SCHEMBL5093553

CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N[C@H]5CCNC5)nc43)[C@H](O)[C@@H]2O)n1

nearest known ligand 0.58

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 20/20 0.58
ADORA3 P0DMS8 15/20 0.57
ADORA2B P29275 15/20 0.57
ADORA1 P30542 14/20 0.57

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
SCHEMBL7231838 1.00 ADORA2A (0.58) ADORA2AADORA3ADORA2BADORA1
SCHEMBL7231840 1.00 ADORA2A (0.58) ADORA2AADORA3ADORA2BADORA1
Hydrochloric Acid SCHEMBL7230199 0.99 ADORA2A (0.58) ADORA2AADORA3ADORA2BADORA1
Hydrochloric Acid SCHEMBL7230203 0.99 ADORA2A (0.58) ADORA2AADORA3ADORA2BADORA1
Trifluoroacetic Acid SCHEMBL7228745 0.95 ADORA2A (0.61) ADORA2AADORA3ADORA2BADORA1
SCHEMBL5088980 0.92 ADORA2A (0.59) ADORA2AADORA3ADORA2BADORA1
SCHEMBL5088973 0.92 ADORA2A (0.59) ADORA2AADORA3ADORA2BADORA1
SCHEMBL5089272 0.90 ADORA2A (0.62) ADORA2AADORA3ADORA2BADORA1
SCHEMBL5088954 0.90 ADORA3 (0.57) ADORA2AADORA3ADORA2BADORA1
SCHEMBL5088948 0.90 ADORA3 (0.57) ADORA2AADORA3ADORA2BADORA1

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