SCHEMBL1225047

SCHEMBL1225047

CCOC(=O)[C@]12C[C@@H]1[C@H](n1cnc3c(Cl)nc(I)nc31)[C@H]1[C@@H]2C1(C)C

nearest known ligand 0.53

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ ADORA1 P30542 12/20 0.53
▸ HTR2C P28335 7/20 0.53
▸ HTR2B P41595 7/20 0.53
▸ ADORA3 P0DMS8 11/20 0.49
▸ TMIGD3 P0DMS9 6/20 0.49
▸ TSPO P30536 2/20 0.49
▸ ADORA2A P29274 1/20 0.49
▸ CHRM3 P20309 1/20 0.47
▸ TMEM97 Q5BJF2 1/20 0.47
▸ HRH2 P25021 1/20 0.47
▸ HTR5A P47898 1/20 0.47
▸ SLC6A3 Q01959 2/20 0.44
▸ SLC6A2 P23975 1/20 0.44

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
SCHEMBL3723804 0.90 HTR2C (0.53) ADORA1HTR2CHTR2BADORA3TMIGD3
SCHEMBL3729699 0.88 ADORA3 (0.54) ADORA1HTR2CHTR2BADORA3TMIGD3
SCHEMBL3729633 0.83 ADORA3 (0.70) ADORA1HTR2BADORA3TMIGD3ADORA2A
SCHEMBL21779299 0.83 HRH2 (0.68) ADORA1HTR2CHTR2BADORA3TMIGD3
SCHEMBL20122107 0.83 HRH2 (0.68) ADORA1HTR2CHTR2BADORA3TMIGD3
SCHEMBL16774095 0.83 HRH2 (0.68) ADORA1HTR2CHTR2BADORA3TMIGD3
SCHEMBL18357883 0.83 HRH2 (0.68) ADORA1HTR2CHTR2BADORA3TMIGD3
SCHEMBL1224373 0.81 HTR2B (0.55) ADORA1HTR2CHTR2BADORA3TMIGD3
SCHEMBL3798744 0.74 ADORA3 (0.81) ADORA1HTR2CHTR2BADORA3TMIGD3
SCHEMBL24220655 0.74 HRH2 (0.77) ADORA1HTR2CHTR2BADORA3TMIGD3

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-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
WO-2006091905-A1 BICYCLO (3.1.0) HEXANE DERIVATIVES AS ANTIVIRAL COMPOUNDS GILEAD SCIENCES, INC. (US) 2006-08-31 — — 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 (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 ADORA1 2/4885HTR2C 414/4885HTR2B 197/4885
US-20120184569-A1 A3 ADENOSINE RECEPTOR AGONISTS AND ANTAGONISTS ADORA3, ADORA1, ADORA2A ADORA1 2/4885HTR2C 568/4885HTR2B 309/4885

“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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