SCHEMBL20122127

SCHEMBL20122127

CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCC4)nc(C#Cc4ccc(Cl)s4)nc31)C(O)C2O

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
▸ ADORA3 P0DMS8 13/20 1.00
▸ SLC6A2 P23975 3/20 0.83
▸ SLC6A3 Q01959 3/20 0.83
▸ KCNH2 Q12809 1/20 0.83
▸ TMIGD3 P0DMS9 7/20 0.78
▸ OPRD1 P41143 1/20 0.78
▸ ADRB3 P13945 1/20 0.77
▸ ADORA1 P30542 1/20 0.76
▸ HTR2C P28335 1/20 0.75

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
SCHEMBL16774154 1.00 ADORA3 (1.00) ADORA3SLC6A2SLC6A3KCNH2TMIGD3
SCHEMBL16774291 1.00 ADORA3 (1.00) ADORA3SLC6A2SLC6A3KCNH2TMIGD3
SCHEMBL20122091 0.97 ADORA3 (1.00) ADORA3SLC6A2SLC6A3KCNH2TMIGD3
SCHEMBL16774299 0.97 ADORA3 (1.00) ADORA3SLC6A2SLC6A3KCNH2TMIGD3
SCHEMBL16774158 0.91 ADORA3 (1.00) ADORA3SLC6A2SLC6A3KCNH2TMIGD3
SCHEMBL30255426 0.91 ADORA3 (1.00) ADORA3SLC6A2SLC6A3KCNH2TMIGD3
SCHEMBL21779341 0.91 ADORA3 (1.00) ADORA3SLC6A2SLC6A3KCNH2TMIGD3
SCHEMBL21779320 0.91 ADORA3 (1.00) ADORA3SLC6A2SLC6A3KCNH2TMIGD3
SCHEMBL20122097 0.91 ADORA3 (1.00) ADORA3SLC6A2SLC6A3KCNH2TMIGD3
SCHEMBL16774080 0.91 ADORA3 (1.00) ADORA3SLC6A2SLC6A3KCNH2TMIGD3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20220218712-A1 TREATMENT OF ALZHEIMER'S DISEASE SAINT LOUIS UNIVERSITY 2022-07-14 — — US disclosed
US-20220117985-A1 TREATMENT OF CHRONIC HEADACHES UNIVERSITY OF MARYLAND, BALTIMORE 2022-04-21 — — US disclosed
EP-3074398-B1 A3 ADENOSINE RECEPTOR AGONISTS US HEALTH (US) 2021-03-17 — — EP disclosed
WO-2020168274-A1 TREATMENT OF CHRONIC HEADACHES SAINT LOUIS UNIVERSITY (US) 2020-08-20 — — WO disclosed
US-10577368-B2 A3 adenosine receptor agonists THE UNITED STATES OF AMERICA, AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES (US) 2020-03-03 — — US 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

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

For each of this compound's patents that has machine-readable text (3 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-20220218712-A1 TREATMENT OF ALZHEIMER'S DISEASE ADORA3, ADORA2A, ADORA1 ADORA3 1/4885SLC6A2 122/4885SLC6A3 96/4885
US-10577368-B2 A3 adenosine receptor agonists ADORA3, ADORA2B, ADORA1 ADORA3 1/4885SLC6A2 723/4885SLC6A3 516/4885
US-20220117985-A1 TREATMENT OF CHRONIC HEADACHES ADORA3, ADORA2B, ADORA2A ADORA3 1/4885SLC6A2 386/4885SLC6A3 298/4885

“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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