SCHEMBL16774244

SCHEMBL16774244

CNC(=O)[C@]12CC1[C@@H](n1cnc3c(NC)nc(C#Cc4sccc4C)nc31)C(O)[C@@H]2O

nearest known ligand 0.78

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ ADORA3 P0DMS8 20/20 0.78
▸ KCNH2 Q12809 2/20 0.76
▸ ADORA2A P29274 1/20 0.71
▸ SLC6A2 P23975 1/20 0.70
▸ SLC6A3 Q01959 1/20 0.70

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
SCHEMBL20122094 1.00 ADORA3 (0.78) ADORA3KCNH2ADORA2ASLC6A2SLC6A3
SCHEMBL18352606 0.93 ADORA3 (0.67) ADORA3KCNH2ADORA2A
SCHEMBL16774182 0.88 ADORA3 (1.00) ADORA3KCNH2
SCHEMBL21758636 0.88 ADORA3 (1.00) ADORA3KCNH2
SCHEMBL20122111 0.88 ADORA3 (1.00) ADORA3KCNH2
SCHEMBL16774171 0.86 ADORA3 (1.00) ADORA3KCNH2ADORA2ASLC6A2SLC6A3
SCHEMBL30255407 0.86 ADORA3 (1.00) ADORA3KCNH2ADORA2ASLC6A2SLC6A3
SCHEMBL20122183 0.86 ADORA3 (1.00) ADORA3KCNH2ADORA2ASLC6A2SLC6A3
SCHEMBL16774178 0.86 ADORA3 (1.00) ADORA3
SCHEMBL30255447 0.86 ADORA3 (1.00) 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 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20170002007-A1 A3 ADENOSINE RECEPTOR AGONISTS THE UNITED STATES OF AMERICA, AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES 2017-01-05 — — US disclosed
WO-2015080940-A1 A3 ADENOSINE RECEPTOR AGONISTS THE UNITED STATES OF AMERICA, AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES (US) 2015-06-04 — — WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20170002007-A1 A3 ADENOSINE RECEPTOR AGONISTS ADORA3, ADORA2B, ADORA1 ADORA3 1/4885KCNH2 428/4885ADORA2A 4/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.

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