SCHEMBL1225048

SCHEMBL1225048

CNC(=O)[C@@]12C[C@@H]1[C@H](n1cnc3c(NCc4cc(OC)ccc4OC)nc(I)nc31)[C@H](O)[C@@H]2O

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
▸ ADORA3 P0DMS8 19/20 1.00
▸ ADORA1 P30542 14/20 1.00
▸ ADORA2A P29274 9/20 0.84
▸ TMIGD3 P0DMS9 2/20 0.68

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
SCHEMBL3734220 0.91 ADORA3 (1.00) ADORA3ADORA1ADORA2A
SCHEMBL3727165 0.86 ADORA3 (1.00) ADORA3ADORA1ADORA2A
SCHEMBL3729915 0.84 ADORA3 (1.00) ADORA3ADORA1ADORA2A
SCHEMBL16774258 0.82 ADORA3 (1.00) ADORA3ADORA1ADORA2ATMIGD3
SCHEMBL16774370 0.82 ADORA3 (1.00) ADORA3ADORA1ADORA2ATMIGD3
SCHEMBL19799163 0.81 ADORA3 (0.84) ADORA3ADORA1ADORA2ATMIGD3
SCHEMBL19459829 0.81 ADORA3 (0.84) ADORA3ADORA1ADORA2ATMIGD3
SCHEMBL19464994 0.80 ADORA3 (1.00) ADORA3ADORA1ADORA2ATMIGD3
SCHEMBL16774394 0.80 ADORA3 (1.00) ADORA3ADORA1ADORA2ATMIGD3
SCHEMBL22933145 0.80 ADORA3 (1.00) ADORA3ADORA1ADORA2ATMIGD3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8916570-B2 A3 adenosine receptor agonists and antagonists THE UNITED STATES OF AMERICA, AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES (US) 2014-12-23 — — US disclosed
EP-2260038-B1 PURINE DERIVATIVES AS A3 ADENOSINE RECEPTOR-SELECTIVE AGONISTS US HEALTH (US) 2014-12-03 — — EP disclosed
US-8735407-B2 Purine derivatives as A3 adenosine receptor-selective agonists THE UNITED STATES OF AMERICA, AS REPRESENTED BY THE SECRETARY OF THE DEPARTMENT OF HEALTH AND HUMAN SERVICES (US) 2014-05-27 — — US disclosed
US-20120184569-A1 A3 ADENOSINE RECEPTOR AGONISTS AND ANTAGONISTS THE UNITED STATES OF AMERICA, AS REPRESENTED BY THE SECRETARY, DEPT. OF HEALTH AND HUMAN SERVICES (US) 2012-07-19 — — US disclosed
US-20110046166-A1 PURINE DERIVATIVES AS A3 ADENOSINE RECEPTOR-SELECTIVE AGONISTS Office of Technology Transfer, NIH (US) 2011-02-24 — — 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 (2 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-20110046166-A1 PURINE DERIVATIVES AS A3 ADENOSINE RECEPTOR-SELECTIVE AGONISTS ADORA3, ADORA1, ADORA2A ADORA3 1/4885ADORA1 2/4885ADORA2A 3/4885
US-20120184569-A1 A3 ADENOSINE RECEPTOR AGONISTS AND ANTAGONISTS ADORA3, ADORA1, ADORA2A ADORA3 1/4885ADORA1 2/4885ADORA2A 3/4885

“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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