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SCHEMBL9970834

SCHEMBL9970834

C=CN(C)/C=C(\N)CCNc1nccc(N[C@H]2CC[C@H](Nc3nc(NCCc4cn(C)cn4)nc4c3ncn4[C@@H]3O[C@H](c4nnn(CC)n4)[C@@H](O)[C@H]3O)CC2)n1

nearest known ligand 0.52

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
▸ ADORA3 P0DMS8 20/20 0.52
▸ ADORA2A P29274 20/20 0.52
▸ ADORA1 P30542 19/20 0.52
▸ ADORA2B P29275 17/20 0.52

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
SCHEMBL2167641 0.91 ADORA3 (0.62) ADORA3ADORA2AADORA1ADORA2B
SCHEMBL2167644 0.91 ADORA3 (0.62) ADORA3ADORA2AADORA1ADORA2B
Formic Acid SCHEMBL4897251 0.90 ADORA3 (0.58) ADORA3ADORA2AADORA1ADORA2B
SCHEMBL13296838 0.87 ADORA3 (0.68) ADORA3ADORA2AADORA1ADORA2B
SCHEMBL5600260 0.87 ADORA3 (0.68) ADORA3ADORA2AADORA1ADORA2B
SCHEMBL2289136 0.87 ADORA3 (0.68) ADORA3ADORA2AADORA1ADORA2B
SCHEMBL13296874 0.87 ADORA3 (0.68) ADORA3ADORA2AADORA1ADORA2B
SCHEMBL14538873 0.87 ADORA3 (0.68) ADORA3ADORA2AADORA1ADORA2B
SCHEMBL7459932 0.84 ADORA3 (0.64) ADORA3ADORA2AADORA1ADORA2B
SCHEMBL13296837 0.84 ADORA3 (0.64) 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 1 patent. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1904512-B1 PURINE DERIVATIVES AS AGONISTS OF THE ADENOSINE A2A RECEPTOR GLAXO GROUP LTD (GB) 2012-06-20 — — EP disclosed