⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL28107462 | 0.82 | TP53 (0.31) | — | |
| SCHEMBL16348776 | 0.80 | TP53 (0.30) | — | |
| SCHEMBL4426395 | 0.78 | — | — | |
| SCHEMBL13765991 | 0.71 | CA1 (0.33) | — | |
| SCHEMBL25477053 | 0.70 | TP53 (0.32) | — | |
| SCHEMBL7931245 | 0.69 | MEN1 (0.35) | — | |
| SCHEMBL25477046 | 0.69 | TP53 (0.31) | — | |
| SCHEMBL24667485 | 0.69 | PER2 (0.33) | — | |
| SCHEMBL25477051 | 0.67 | TP53 (0.33) | — | |
| SCHEMBL813088 | 0.67 | MAPT (0.36) | — |
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 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-104781229-B | 1, 4-bis (isocyanatomethyl) cyclohexane, polyisocyanate composition, polyurethane resin, molded article, eyewear material, eyewear frame, and lens | 三井化学株式会社 | 2017-03-01 | — | — | CN | disclosed |
| CN-105017080-B | 1, 4-bis (isocyanatomethyl) cyclohexane, polyisocyanate composition, spectacle material, spectacle frame, and lens | 三井化学株式会社 | 2016-10-12 | — | — | CN | disclosed |