SCHEMBL21940192

SCHEMBL21940192

CNC(=O)C12C[C@@H](n3cnc4c(N[C@@H]5CC5c5ccccc5)nc(C#Cc5ccccc5)nc43)[C@](O)(C1)[C@@H]2O

nearest known ligand 0.69

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
▸ ADORA3 P0DMS8 17/20 0.69
▸ ADORA2A P29274 1/20 0.55
▸ ADORA1 P30542 1/20 0.55
▸ ABCG2 Q9UNQ0 3/20 0.54

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
SCHEMBL21940204 0.82 ADORA3 (0.76) ADORA3ADORA2AADORA1ABCG2
SCHEMBL16774359 0.82 ADORA3 (1.00) ADORA3ADORA2AADORA1ABCG2
SCHEMBL16774143 0.82 ADORA3 (1.00) ADORA3ADORA2AADORA1ABCG2
SCHEMBL20122130 0.82 ADORA3 (1.00) ADORA3ADORA2AADORA1ABCG2
SCHEMBL30255410 0.82 ADORA3 (1.00) ADORA3ADORA2AADORA1ABCG2
SCHEMBL16774150 0.82 ADORA3 (1.00) ADORA3ADORA2AADORA1ABCG2
SCHEMBL20122131 0.82 ADORA3 (1.00) ADORA3ADORA2AADORA1ABCG2
SCHEMBL21779281 0.80 ADORA3 (0.66) ADORA3ADORA2AADORA1ABCG2
SCHEMBL21779277 0.78 ADORA3 (0.73) ADORA3ADORA2AADORA1ABCG2
SCHEMBL21779282 0.78 ADORA3 (0.72) ADORA3ADORA2AADORA1ABCG2

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
WO-2020061211-A1 USE OF HIGHLY-SELECTIVE ADENOSINE 3A RECEPTOR SUBTYPE AGONISTS SAINT LOUIS UNIVERSITY (US) 2020-03-26 — — WO disclosed
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