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SCHEMBL293849

SCHEMBL293849

O=C(NCc1ccccn1)N[C@@H]1CCN(c2nc(NCC(c3ccccc3)c3ccccc3)c3ncn(C4C[C@H](NC(=O)C5CC5)[C@@H](O)C4OC(=O)C(F)(F)F)c3n2)C1

nearest known ligand 0.46

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
▸ ADORA2A P29274 20/20 0.46
▸ ADORA3 P0DMS8 7/20 0.46
▸ ADORA2B P29275 2/20 0.37
▸ ADORA1 P30542 2/20 0.37

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
SCHEMBL240131 1.00 ADORA2A (0.46) ADORA2AADORA3ADORA2BADORA1
SCHEMBL241314 0.98 ADORA2A (0.47) ADORA2AADORA3ADORA2BADORA1
SCHEMBL241824 0.95 ADORA2A (0.45) ADORA2AADORA3ADORA2BADORA1
SCHEMBL293254 0.95 ADORA2A (0.47) ADORA2AADORA3ADORA2BADORA1
SCHEMBL243622 0.95 ADORA2A (0.47) ADORA2AADORA3ADORA2BADORA1
SCHEMBL243649 0.95 ADORA2A (0.45) ADORA2AADORA3ADORA2BADORA1
SCHEMBL2889206 0.91 ADORA2A (0.45) ADORA2AADORA3ADORA2BADORA1
SCHEMBL1402002 0.89 ADORA2A (0.50) ADORA2AADORA3ADORA2BADORA1
SCHEMBL2889212 0.88 ADORA2A (0.49) ADORA2AADORA3ADORA2BADORA1
SCHEMBL243650 0.87 ADORA2A (0.45) 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 1 patent. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2013211-B1 PURINE DERIVATIVES FOR USE AS ADENOSIN A2A RECEPTOR AGONISTS NOVARTIS AG (CH) 2012-03-14 — — EP disclosed