⚠ 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 | |
|---|---|---|---|---|
| Aes-103 SCHEMBL31307749 | 0.98 | — | — | |
| Aes-103 SCHEMBL29742366 | 0.96 | ALDH1A1 (0.96) | — | |
| Aes-103 SCHEMBL27985348 | 0.96 | ALDH1A1 (0.96) | — | |
| Aes-103 SCHEMBL27785806 | 0.96 | ALDH1A1 (0.96) | — | |
| Aes-103 SCHEMBL17872171 | 0.96 | ALDH1A1 (0.96) | — | |
| Aes-103 SCHEMBL28986200 | 0.96 | ALDH1A1 (0.96) | — | |
| Aes-103 SCHEMBL31307061 | 0.96 | ALDH1A1 (0.96) | — | |
| Aes-103 SCHEMBL29399464 | 0.96 | ALDH1A1 (0.96) | — | |
| Aes-103 SCHEMBL1248422 | 0.96 | ALDH1A1 (0.96) | — | |
| Aes-103 SCHEMBL28397815 | 0.94 | ALDH1A1 (0.92) | — |
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-113351210-B | Cu-based catalyst and application thereof in photocatalytic water hydrogen production-5-HMF oxidation coupling reaction | 北京化工大学 | 2023-02-28 | — | — | CN | disclosed |
| CN-113351210-A | Cu-based catalyst and application thereof in photocatalytic water hydrogen production-5-HMF oxidation coupling reaction | 北京化工大学 | 2021-09-07 | — | — | CN | disclosed |