⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL803010 | 1.00 | — | — | |
| SCHEMBL802919 | 1.00 | — | — | |
| SCHEMBL772407 | 0.85 | ALDH1A1 (0.33) | — | |
| SCHEMBL771002 | 0.85 | ALDH1A1 (0.33) | — | |
| SCHEMBL770949 | 0.85 | ALDH1A1 (0.33) | — | |
| SCHEMBL12443927 | 0.85 | ALDH1A1 (0.33) | — | |
| SCHEMBL12446509 | 0.85 | ALDH1A1 (0.33) | — | |
| SCHEMBL19011757 | 0.78 | THRB (0.32) | — | |
| SCHEMBL804253 | 0.78 | THRB (0.32) | — | |
| SCHEMBL19011892 | 0.78 | THRB (0.32) | — |
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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-20120077932-A1 | COMPOSITIONS BASED ON DIISOCYANATES OBTAINED FROM RENEWABLE RAW MATERIALS | EVONIK DEGUSSA GMBH (DE) | 2012-03-29 | — | — | US | disclosed |
| US-20120073472-A1 | REACTIVE DERIVATIVES ON THE BASIS OF DIANHYDROHEXITOL-BASED ISOCYANATES | EVONIK DEGUSSA GMBH (DE) | 2012-03-29 | — | — | US | disclosed |
| US-20120071577-A1 | USE OF ISOCYANATES BASED ON RENEWABLE RAW MATERIALS | EVONIK DEGUSSA GMBH (DE) | 2012-03-22 | — | — | US | disclosed |