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Sugi Predict / Compounds / SCHEMBL300096

SCHEMBL300096

SCHEMBL300096

O=C(CO)NC1CC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(-n4cnc(NC(=O)Nc5cccnc5)c4)nc32)C(O)C1O

nearest known ligand 0.51

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
▸ ADORA2A P29274 17/20 0.51
▸ ADORA3 P0DMS8 8/20 0.51
▸ ADORA1 P30542 3/20 0.43
▸ ADORA2B P29275 2/20 0.38

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
SCHEMBL241337 1.00 ADORA2A (0.51) ADORA2AADORA3ADORA1ADORA2B
SCHEMBL243805 0.96 ADORA2A (0.46) ADORA2AADORA3ADORA1ADORA2B
SCHEMBL240082 0.90 ADORA2A (0.51) ADORA2AADORA3ADORA1
SCHEMBL243244 0.88 ADORA2A (0.52) ADORA2AADORA3ADORA1
SCHEMBL243451 0.87 ADORA2A (0.48) ADORA2AADORA3ADORA1ADORA2B
SCHEMBL243007 0.86 ADORA2A (0.52) ADORA2AADORA3ADORA1ADORA2B
SCHEMBL242165 0.86 ADORA2A (0.49) ADORA2AADORA3ADORA1
SCHEMBL241191 0.86 ADORA2A (0.46) ADORA2AADORA3ADORA1
SCHEMBL242164 0.86 ADORA2A (0.49) ADORA2AADORA3ADORA1
SCHEMBL2992504 0.84 ADORA2A (0.54) 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-2013211-B1 PURINE DERIVATIVES FOR USE AS ADENOSIN A2A RECEPTOR AGONISTS NOVARTIS AG (CH) 2012-03-14 — — EP disclosed
EP-2322525-A1 Purine derivatives for use as adenosin A2A receptor agonists Novartis AG (CH) 2011-05-18 — — EP disclosed