SCHEMBL20122116

SCHEMBL20122116

CNC(=O)C12CC1[C@@H](n1cnc3c(NC)nc(-n4cc(-c5cnccn5)nn4)nc31)[C@H](O)[C@@H]2O

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 2)

geneUniProtsupporting neighboursconfidence
▸ ADORA3 P0DMS8 11/20 1.00
▸ TMIGD3 P0DMS9 10/20 1.00

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
SCHEMBL24615095 1.00 ADORA3 (1.00) ADORA3TMIGD3
SCHEMBL16774406 1.00 ADORA3 (1.00) ADORA3TMIGD3
SCHEMBL18352589 0.93 ADORA3 (0.87) ADORA3TMIGD3
SCHEMBL22359827 0.90 ADORA3 (1.00) ADORA3TMIGD3
SCHEMBL16774145 0.90 ADORA3 (1.00) ADORA3TMIGD3
SCHEMBL16774188 0.89 ADORA3 (1.00) ADORA3TMIGD3
SCHEMBL16774407 0.89 ADORA3 (1.00) ADORA3TMIGD3
SCHEMBL20122118 0.89 ADORA3 (1.00) ADORA3TMIGD3
SCHEMBL22359837 0.87 ADORA3 (1.00) ADORA3TMIGD3
SCHEMBL16774148 0.87 ADORA3 (1.00) ADORA3TMIGD3

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 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2020168274-A1 TREATMENT OF CHRONIC HEADACHES SAINT LOUIS UNIVERSITY (US) 2020-08-20 — — WO disclosed
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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