⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL21669163 | 0.67 | POLB (0.33) | — | |
| SCHEMBL2114806 | 0.66 | HCAR2 (0.35) | — | |
| SCHEMBL2114802 | 0.66 | HCAR2 (0.35) | — | |
| SCHEMBL3372129 | 0.64 | HTR2B (0.46) | — | |
| SCHEMBL6853625 | 0.61 | — | — | |
| SCHEMBL23829559 | 0.56 | — | — | |
| SCHEMBL5316278 | 0.56 | — | — | |
| SCHEMBL11220613 | 0.55 | — | — | |
| SCHEMBL9698469 | 0.55 | — | — | |
| SCHEMBL8747193 | 0.55 | — | — |
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-109507335-B | Method for high-throughput detection of various environmental pollutants in urine by using LC-MS-MS | 上海交通大学医学院附属新华医院 | 2021-11-19 | — | — | CN | claimed |
| CN-109507335-A | Utilize the method for a variety of different type environmental contaminants in LC-MS-MS high throughput detection urine | 上海交通大学医学院附属新华医院 | 2019-03-22 | — | — | CN | claimed |
| CN-109507335-A | Utilize the method for a variety of different type environmental contaminants in LC-MS-MS high throughput detection urine | 上海交通大学医学院附属新华医院 | 2019-03-22 | — | — | CN | disclosed |