⚠ Novel chemotype — no close known analogue (best Tanimoto < 0.3). Unexplored chemical space relative to ChEMBL.
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.
| Compound | similarity | top predicted | shared targets | |
|---|---|---|---|---|
| Isothiocyanate SCHEMBL6013846 | 0.94 | — | — | |
| Isothiocyanate SCHEMBL1308870 | 0.94 | — | — | |
| Isothiocyanate SCHEMBL28329358 | 0.88 | — | — | |
| Isothiocyanate SCHEMBL8940171 | 0.87 | ALDH1A1 (0.43) | — | |
| Isothiocyanate SCHEMBL133963 | 0.87 | — | — | |
| Isothiocyanate SCHEMBL4002 | 0.87 | — | — | |
| Isothiocyanate SCHEMBL1618701 | 0.82 | — | — | |
| Isothiocyanate SCHEMBL191111 | 0.80 | — | — | |
| Isothiocyanate SCHEMBL2149601 | 0.80 | ALDH1A1 (0.38) | — | |
| Isothiocyanate SCHEMBL20183932 | 0.80 | — | — |
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 7 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-7618523-B2 | Production of cast membrane reference electrode; hand held; detecting and quantitating cocaine | THE UNITED STATES OF AMERICA AS REPRESENTED BY THE SECRETARY OF THE NAVY (US) | 2009-11-17 | — | — | US | disclosed |
| EP-1444508-A4 | ION SELECTIVE ELECTRODES FOR DIRECT ORGANIC DRUG ANALYSIS IN SALIVA, SWEAT, AND SURFACE WIPES | US GOV SEC NAVY (US) | 2008-06-25 | — | — | EP | disclosed |
| US-20040217017-A1 | Production of cast membrane reference electrode; hand held; detecting and quantitating cocaine | USA AS REPRESENTED BY THE SECRETARY OF THE NAVY, THE | 2004-11-04 | — | — | US | disclosed |
| US-6780307-B2 | PORTABLE DRUG MONITORING; QUANTITATIVE ANALYSIS | THE UNITED STATES OF AMERICA AS REPRESENTED BY THE SECRETARY OF THE NAVY | 2004-08-24 | — | — | US | disclosed |
| EP-1444508-A1 | ION SELECTIVE ELECTRODES FOR DIRECT ORGANIC DRUG ANALYSIS IN SALIVA, SWEAT, AND SURFACE WIPES | The Government of the United States of America as represented by the Secretary of the Navy (US) | 2004-08-11 | — | — | EP | disclosed |
| US-20030121779-A1 | Portable drug monitoring; quantitative analysis | NAVY, THE UNITED STATES OF AMERICA AS REPRESENTED BY THE SECRETARY OF THE | 2003-07-03 | — | — | US | disclosed |
| WO-2003034056-A1 | ION SELECTIVE ELECTRODES FOR DIRECT ORGANIC DRUG ANALYSIS IN SALIVA, SWEAT, AND SURFACE WIPES | THE GOVERNMENT OF THE UNITED STATES OF AMERICA AS REPRESENTED BY THE SECRETARY OF THE NAVY (US) | 2003-04-24 | — | — | WO | disclosed |