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SCHEMBL293255

SCHEMBL293255

CCCN(C(=O)C(F)(F)F)[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)NCc5ccccn5)C4)nc32)[C@@H](O)[C@@H]1O

nearest known ligand 0.45

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
▸ ADORA2A P29274 20/20 0.45
▸ ADORA3 P0DMS8 6/20 0.40
▸ ADORA2B P29275 1/20 0.38
▸ ADORA1 P30542 1/20 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
SCHEMBL243623 1.00 ADORA2A (0.45) ADORA2AADORA3ADORA2BADORA1
SCHEMBL242977 0.93 ADORA2A (0.47) ADORA2AADORA3ADORA2BADORA1
SCHEMBL242530 0.92 ADORA2A (0.43) ADORA2AADORA3
SCHEMBL2090952 0.91 ADORA2A (0.45) ADORA2AADORA3ADORA2BADORA1
SCHEMBL242229 0.91 ADORA2A (0.42) ADORA2AADORA3
SCHEMBL242180 0.90 ADORA2A (0.42) ADORA2AADORA3
SCHEMBL243212 0.90 ADORA2A (0.41) ADORA2AADORA3
SCHEMBL243678 0.89 ADORA2A (0.43) ADORA2AADORA3ADORA2BADORA1
SCHEMBL242722 0.89 ADORA2A (0.42) ADORA2AADORA3ADORA2BADORA1
SCHEMBL1402033 0.88 ADORA2A (0.39) 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