SCHEMBL20122115

SCHEMBL20122115

CNC(=O)C12CC1[C@@H](n1cnc3c(NC)nc(-n4cc(-c5ccccc5)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
▸ TMIGD3 P0DMS9 10/20 1.00
▸ ADORA3 P0DMS8 11/20 0.83

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
SCHEMBL16774176 1.00 TMIGD3 (1.00) TMIGD3ADORA3
SCHEMBL18352616 0.93 TMIGD3 (0.87) TMIGD3ADORA3
SCHEMBL22359827 0.91 ADORA3 (1.00) TMIGD3ADORA3
SCHEMBL16774145 0.91 ADORA3 (1.00) TMIGD3ADORA3
SCHEMBL24615097 0.90 TMIGD3 (1.00) TMIGD3ADORA3
SCHEMBL16774186 0.90 TMIGD3 (1.00) TMIGD3ADORA3
SCHEMBL21779335 0.90 TMIGD3 (1.00) TMIGD3ADORA3
SCHEMBL20122118 0.90 ADORA3 (1.00) TMIGD3ADORA3
SCHEMBL16774407 0.90 ADORA3 (1.00) TMIGD3ADORA3
SCHEMBL16774188 0.90 ADORA3 (1.00) TMIGD3ADORA3

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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