⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL16402639 | 0.96 | TSHR (0.38) | — | |
| SCHEMBL30799 | 0.96 | — | — | |
| SCHEMBL1576598 | 0.93 | — | — | |
| Water SCHEMBL9234425 | 0.93 | — | — | |
| Hydrogen Peroxide SCHEMBL28510856 | 0.93 | — | — | |
| SCHEMBL7157294 | 0.87 | CA1 (0.41) | — | |
| Benzene SCHEMBL28529519 | 0.87 | CYP3A4 (0.38) | — | |
| SCHEMBL16402640 | 0.87 | TSHR (0.32) | — | |
| Benzene SCHEMBL3664089 | 0.87 | CYP3A4 (0.38) | — | |
| Propene SCHEMBL27677304 | 0.87 | — | — |
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 12 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-4288586-A | TRIMERIZATION OF ISOPHORONE DIISOCYANATE, QUATERNARY HYDROXYALKYL AMMONIUM HYDROXIDE CATALYST | BAYER AKTIENGESELLSCHAFT (DE) | 1981-09-08 | — | — | US | claimed |
| EP-0003765-B1 | PROCESS FOR THE PREPARATION OF ISOCYANURATE GROUPS BEARING POLYISOCYANATES BASED ON 1-ISOCYANATO-3,3,5-TRIMETHYL-5-ISOCYANATOMETHYLCYCLOHEXANE AND THEIR USE AS ISOCYANATE COMPONENT IN POLYURETHANE LACQUERS | BAYER AG (DE) | 1981-02-11 | — | — | EP | claimed |
| CN-114195971-B | Polyisocyanate composition, blocked polyisocyanate composition, hydrophilic polyisocyanate composition, coating composition and coating film | 旭化成株式会社 | 2023-08-25 | — | — | CN | disclosed |
| CN-114163611-B | Polyisocyanate composition, blocked polyisocyanate composition, hydrophilic polyisocyanate composition, coating composition and coating film | 旭化成株式会社 | 2023-08-11 | — | — | CN | disclosed |
| CN-114149564-B | Polyisocyanate composition, blocked polyisocyanate composition, hydrophilic polyisocyanate composition, coating composition and coating film | 旭化成株式会社 | 2023-07-25 | — | — | CN | disclosed |
| EP-2125843-B1 | REACTIVE PHOSPHONATES | DEQUEST AG (CH) | 2012-11-14 | — | — | EP | disclosed |
| EP-2484684-A1 | Reactive phosphonates | Dequest AG (CH) | 2012-08-08 | — | — | EP | disclosed |
| US-20100063316-A1 | REACTIVE PHOSPHONATES | THERMPHOS TRADING GMBH (CH) | 2010-03-11 | — | — | US | disclosed |
| EP-2125843-A2 | REACTIVE PHOSPHONATES | Thermphos Trading GmbH (CH) | 2009-12-02 | — | — | EP | disclosed |
| WO-2008071691-A2 | REACTIVE PHOSPHONATES | THERMPHOS TRADING GMBH (CH) | 2008-06-19 | — | — | WO | disclosed |
| EP-1932849-A1 | Reactive phosphonates | Thermphos Trading GmbH (CH) | 2008-06-18 | — | — | EP | disclosed |
| US-4552946-A | Process for the production of polyisocyanates containing isocyanurate groups, the compounds which may be obtained according to this process, and the use thereof for the production of polyurethanes | BAYER AKTIENGESELLSCHAFT (DE) | 1985-11-12 | — | — | US | disclosed |