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SCHEMBL4641371

SCHEMBL4641371

CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)Nc6ccc(S)cc6)C5)nc43)[C@@H](O)[C@@H]2O)n1

nearest known ligand 0.48

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
▸ ADORA2A P29274 19/20 0.48
▸ ADORA3 P0DMS8 16/20 0.48
▸ ADORA1 P30542 16/20 0.48
▸ ADORA2B P29275 15/20 0.48

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
SCHEMBL2806730 0.92 ADORA2A (0.47) ADORA2AADORA3ADORA1ADORA2B
SCHEMBL2806726 0.92 ADORA2A (0.47) ADORA2AADORA3ADORA1ADORA2B
SCHEMBL11968437 0.92 ADORA2A (0.47) ADORA2AADORA3ADORA1ADORA2B
SCHEMBL2806728 0.92 ADORA2A (0.47) ADORA2AADORA3ADORA1ADORA2B
SCHEMBL2807483 0.91 ADORA2A (0.48) ADORA2AADORA3ADORA1ADORA2B
SCHEMBL12049783 0.91 ADORA2A (0.48) ADORA2AADORA3ADORA1ADORA2B
SCHEMBL2807488 0.91 ADORA2A (0.48) ADORA2AADORA3ADORA1ADORA2B
SCHEMBL9988629 0.91 ADORA2A (0.48) ADORA2AADORA3ADORA1ADORA2B
SCHEMBL4228248 0.90 ADORA2A (0.53) ADORA2AADORA3ADORA1ADORA2B
SCHEMBL4228259 0.90 ADORA2A (0.53) 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 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2044070-B1 PURINE DERIVATIVES AS A2A AGONISTS NOVARTIS AG (CH) 2012-08-22 — — EP disclosed
EP-1889846-A1 Purine derivatives as A2a agonists Novartis AG (CH) 2008-02-20 — — EP disclosed