⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL2436127 | 0.74 | — | — | |
| SCHEMBL27689773 | 0.73 | GDA (0.41) | — | |
| Ethylene SCHEMBL28232523 | 0.72 | — | — | |
| SCHEMBL11470894 | 0.70 | — | — | |
| SCHEMBL9062088 | 0.67 | IDH1 (0.33) | — | |
| SCHEMBL22032655 | 0.67 | — | — | |
| SCHEMBL27505546 | 0.63 | ALDH1A1 (0.42) | — | |
| SCHEMBL2169311 | 0.63 | DAO (0.41) | — | |
| SCHEMBL8935314 | 0.63 | IDH1 (0.30) | — | |
| SCHEMBL633410 | 0.63 | CSNK2A2 (0.41) | — |
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 4 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-20220127408-A1 | METHOD FOR PREPARING NOVEL NATURAL OIL BASED HIGH TEMPERATURE ISOCYANURATE CONTAINING POLYURETHANE THERMOSETTING RESINS | MCPU Polymer Engineering, LLC (US) | 2022-04-28 | — | — | US | disclosed |
| US-20150315329-A1 | METHOD FOR PREPARING NOVEL NATURAL OIL BASED HIGH TEMPERATURE ISOCYANURATE CONTAINING POLYURETHANE THERMOSETTING RESINS | MCPU Polymer Engineering, LLC (US) | 2015-11-05 | — | — | US | disclosed |
| US-20120073472-A1 | REACTIVE DERIVATIVES ON THE BASIS OF DIANHYDROHEXITOL-BASED ISOCYANATES | EVONIK DEGUSSA GMBH (DE) | 2012-03-29 | — | — | US | disclosed |
| US-3980594-A | Trimerization of aromatic isocyanates catalyzed by certain ammonium salts | THE GENERAL TIRE & RUBBER COMPANY (US) | 1976-09-14 | — | — | US | disclosed |