SCHEMBL20122180

SCHEMBL20122180

CNC(=O)[C@@H]1C[C@@H](O)[C@H](n2cnc3c(NCC(O)c4ccccc4)nc(C#Cc4ccccc4)nc32)[C@H]1C

nearest known ligand 0.60

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ ADORA3 P0DMS8 20/20 0.60
▸ ADORA2A P29274 2/20 0.51
▸ ADORA1 P30542 2/20 0.51
▸ SLC6A2 P23975 1/20 0.48
▸ TMEM97 Q5BJF2 1/20 0.48

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
SCHEMBL18358027 0.81 ADORA3 (0.79) ADORA3ADORA2AADORA1
SCHEMBL18352626 0.79 ADORA3 (0.66) ADORA3ADORA2AADORA1SLC6A2TMEM97
SCHEMBL24615152 0.78 ADORA3 (0.70) ADORA3ADORA2AADORA1
SCHEMBL24615162 0.74 ADORA3 (0.69) ADORA3ADORA1SLC6A2
SCHEMBL24615183 0.74 SLC6A3 (0.66) ADORA3SLC6A2
SCHEMBL24615151 0.73 ADORA3 (0.71) ADORA3ADORA2AADORA1
SCHEMBL20122181 0.72 ADORA3 (0.47) ADORA3ADORA2AADORA1
SCHEMBL10323827 0.68 ADORA3 (1.00) ADORA3ADORA2A
SCHEMBL20122100 0.68 ADORA3 (0.61) ADORA3ADORA2AADORA1
SCHEMBL16361550 0.68 ADORA3 (1.00) ADORA3ADORA2A

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
US-9963450-B2 A3 adenosine receptor agonists THE UNITED STATES OF AMERICA, AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES (US) 2018-05-08 — — US disclosed
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