SCHEMBL16774201

SCHEMBL16774201

CNC(=O)[C@]12CC1[C@@H](n1cnc3c(NC)nc(C#Cc4cncc(O)c4)nc31)C(O)[C@@H]2O

nearest known ligand 0.78

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ ADORA3 P0DMS8 20/20 0.78
▸ ADORA2A P29274 1/20 0.73
▸ SLC6A2 P23975 1/20 0.73
▸ SLC6A3 Q01959 1/20 0.73
▸ KCNH2 Q12809 1/20 0.73

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
SCHEMBL30255362 1.00 ADORA3 (0.78) ADORA3ADORA2ASLC6A2SLC6A3KCNH2
SCHEMBL20122060 1.00 ADORA3 (0.78) ADORA3ADORA2ASLC6A2SLC6A3KCNH2
SCHEMBL30255383 0.87 ADORA3 (1.00) ADORA3ADORA2A
SCHEMBL20122176 0.87 ADORA3 (1.00) ADORA3ADORA2A
SCHEMBL16774410 0.87 ADORA3 (1.00) ADORA3ADORA2A
SCHEMBL16774276 0.87 ADORA3 (1.00) ADORA3ADORA2A
SCHEMBL21758639 0.87 ADORA3 (1.00) ADORA3ADORA2A
SCHEMBL20122171 0.87 ADORA3 (1.00) ADORA3ADORA2A
SCHEMBL16361548 0.86 ADORA3 (1.00) ADORA3ADORA2ASLC6A2SLC6A3KCNH2
SCHEMBL10323363 0.86 ADORA3 (1.00) ADORA3ADORA2ASLC6A2SLC6A3KCNH2

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 1/4885ADORA2A 4/4885SLC6A2 721/4885

“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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