SCHEMBL1223325

SCHEMBL1223325

CNC(=O)[C@@]12C[C@@H]1[C@H](n1cnc3c(NOC)nc(Cl)nc31)[C@H](O)[C@@H]2O

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
▸ ADORA3 P0DMS8 17/20 1.00
▸ ADORA1 P30542 16/20 1.00
▸ ADORA2A P29274 12/20 0.77
▸ HTR2B P41595 6/20 0.77
▸ TMEM97 Q5BJF2 2/20 0.77
▸ HSP90B1 P14625 1/20 0.75
▸ HTR2C P28335 3/20 0.73
▸ TMIGD3 P0DMS9 2/20 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
SCHEMBL25612586 0.90 ADORA3 (1.00) ADORA3ADORA1ADORA2AHTR2BTMEM97
SCHEMBL3740327 0.87 ADORA3 (1.00) ADORA3ADORA1ADORA2AHTR2BTMEM97
SCHEMBL13276340 0.84 ADORA3 (0.78) ADORA3ADORA1ADORA2AHTR2BTMEM97
SCHEMBL19807417 0.82 ADORA3 (0.84) ADORA3ADORA1ADORA2AHTR2BTMEM97
SCHEMBL3728539 0.82 ADORA3 (1.00) ADORA3ADORA1ADORA2AHTR2BHSP90B1
SCHEMBL3729915 0.81 ADORA3 (1.00) ADORA3ADORA1ADORA2AHTR2B
SCHEMBL3730113 0.80 ADORA3 (1.00) ADORA3ADORA1ADORA2AHTR2B
SCHEMBL3734220 0.80 ADORA3 (1.00) ADORA3ADORA1ADORA2AHTR2B
SCHEMBL13388428 0.80 ADORA3 (1.00) ADORA3ADORA1ADORA2AHTR2BTMIGD3
SCHEMBL3740313 0.80 ADORA3 (1.00) ADORA3ADORA1ADORA2AHTR2BTMIGD3

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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