⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL205589 | 0.77 | — | — | |
| Hydrochloric Acid SCHEMBL28129529 | 0.76 | — | — | |
| Hydrochloric Acid SCHEMBL28324352 | 0.76 | ALDH1A1 (0.44) | — | |
| SCHEMBL3185782 | 0.68 | CYP2A6 (0.36) | — | |
| SCHEMBL243768 | 0.67 | ALDH1A1 (0.56) | — | |
| SCHEMBL13262026 | 0.65 | ALDH1A1 (0.38) | — | |
| SCHEMBL84678 | 0.64 | — | — | |
| SCHEMBL9753998 | 0.64 | — | — | |
| SCHEMBL6727924 | 0.64 | MAPT (0.43) | — | |
| SCHEMBL1758240 | 0.64 | PTGS2 (0.45) | — |
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 |
|---|---|---|---|---|---|---|---|
| CN-106146487-B | Pyridylmethyl dithiocarbonic acid hetero-aromatic ring alkyl esters compound and its preparation method and application | 北京大学 | 2019-05-10 | — | — | CN | disclosed |
| CN-105753852-B | The micro-wave digestion solvent-free solid-phase synthetic method and application of oxygen-containing, sulfur-bearing, nitrogenous substituted five-membered heterocycle azole compounds | 中南民族大学 | 2019-04-02 | — | — | CN | disclosed |
| CN-106146487-A | Pyridylmethyl dithiocarbonic acid hetero-aromatic ring alkyl esters compound and its production and use | 北京大学 | 2016-11-23 | — | — | CN | disclosed |