SCHEMBL13021005

SCHEMBL13021005

COC(=O)N1CCC(CC#Cc2nc(N)c3ncn([C@H](OCC(=O)NC4CC4)C(O)CO)c3n2)CC1

nearest known ligand 0.57

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
▸ ADORA2A P29274 4/20 0.57
▸ ADORA3 P0DMS8 3/20 0.39
▸ ADORA1 P30542 1/20 0.39

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
SCHEMBL13645791 0.82 ADORA2A (0.57) ADORA2AADORA3ADORA1
SCHEMBL13713051 0.80 ADORA2A (0.51) ADORA2AADORA3ADORA1
SCHEMBL14947643 0.80 ADORA2A (0.59) ADORA2AADORA3ADORA1
SCHEMBL12374999 0.80 ADORA2A (0.59) ADORA2AADORA3ADORA1
SCHEMBL13657170 0.76 ADORA2A (0.51) ADORA2AADORA3ADORA1
SCHEMBL12375002 0.76 ADORA2A (0.51) ADORA2AADORA3ADORA1
SCHEMBL13657202 0.76 ADORA2A (0.51) ADORA2AADORA3ADORA1
SCHEMBL12374908 0.76 ADORA2A (0.51) ADORA2AADORA3ADORA1
SCHEMBL12373543 0.75 ADORA2A (0.50) ADORA2AADORA3ADORA1
SCHEMBL13657205 0.75 ADORA2A (0.50) ADORA2AADORA3ADORA1

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-2266994-A1 2-propynyl adenosine analgos with modified 5'-ribose groups having A2A agonist activity University Of Virginia Patent Foundation (US) 2010-12-29 — — EP disclosed
Send feedback