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SCHEMBL1831645

SCHEMBL1831645

O=C(Nc1cccnc1)N[C@@H]1CCN(c2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)OCc5ccccc5)[C@@H](O)[C@H]4O)c3n2)C1

nearest known ligand 0.45

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ ADORA2A P29274 15/20 0.45
▸ ADORA3 P0DMS8 6/20 0.45
▸ ADORA1 P30542 2/20 0.38
▸ CDK1 P06493 1/20 0.36
▸ CDK5 Q00535 1/20 0.36

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
Trifluoroacetic Acid SCHEMBL243715 0.97 ADORA2A (0.43) ADORA2AADORA3ADORA1CDK1CDK5
SCHEMBL242383 0.95 ADORA2A (0.48) ADORA2AADORA3ADORA1
SCHEMBL299755 0.95 ADORA2A (0.48) ADORA2AADORA3ADORA1
SCHEMBL4213653 0.95 ADORA2A (0.48) ADORA2AADORA3ADORA1
SCHEMBL301072 0.95 ADORA2A (0.48) ADORA2AADORA3ADORA1
SCHEMBL13886182 0.95 ADORA2A (0.48) ADORA2AADORA3ADORA1
SCHEMBL2757528 0.95 ADORA2A (0.48) ADORA2AADORA3ADORA1
Hydrochloric Acid SCHEMBL242382 0.95 ADORA2A (0.48) ADORA2AADORA3ADORA1
Hydrochloric Acid SCHEMBL242384 0.95 ADORA2A (0.48) ADORA2AADORA3ADORA1
SCHEMBL293744 0.92 ADORA2A (0.46) ADORA2AADORA3ADORA1CDK1CDK5

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-2322525-A1 Purine derivatives for use as adenosin A2A receptor agonists Novartis AG (CH) 2011-05-18 — — EP disclosed