SCHEMBL22452057

SCHEMBL22452057

CC(=O)OCC1CCC(n2cnc3c(NC4CCCC4)ncnc32)O1

nearest known ligand 0.55

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ ADORA3 P0DMS8 3/20 0.55
▸ ADORA2A P29274 2/20 0.52
▸ ADORA2B P29275 2/20 0.52
▸ TAS1R3 Q7RTX0 1/20 0.52
▸ TAS1R1 Q7RTX1 1/20 0.52
▸ ADORA1 P30542 1/20 0.52

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
SCHEMBL24436940 1.00 ADORA3 (0.55) ADORA3ADORA2AADORA2BTAS1R3TAS1R1
SCHEMBL9587879 0.85 ADORA3 (0.46) ADORA3ADORA2AADORA2BADORA1
Methyl Alcohol SCHEMBL9587418 0.84 ADORA3 (0.46) ADORA3ADORA2AADORA2BADORA1
SCHEMBL13312947 0.84 TSHR (0.64) ADORA3ADORA2AADORA2BADORA1
SCHEMBL22452225 0.84 TSHR (0.64) ADORA3ADORA2AADORA2BADORA1
SCHEMBL12157290 0.83 ADORA2A (0.65) ADORA3ADORA2AADORA2BADORA1
SCHEMBL9121390 0.83 ALDH1A1 (0.45) ADORA3
SCHEMBL21427226 0.82 BCHE (0.55) ADORA2A
SCHEMBL6243153 0.82 BCHE (0.55) ADORA2A
SCHEMBL24021895 0.82 ALDH1A1 (0.45) ADORA3

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-2020188288-A1 ADENOSINE RECEPTOR AGONISTS THE UNIVERSITY OF WARWICK (GB) 2020-09-24 — — WO disclosed
Send feedback