⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL9938219 | 0.82 | — | — | |
| SCHEMBL7558461 | 0.77 | CYP1A2 (0.32) | — | |
| SCHEMBL11577722 | 0.76 | ALDH1A1 (0.47) | — | |
| SCHEMBL1412935 | 0.76 | — | — | |
| SCHEMBL17953992 | 0.74 | — | — | |
| SCHEMBL408474 | 0.74 | — | — | |
| SCHEMBL4330872 | 0.74 | — | — | |
| SCHEMBL7543820 | 0.74 | — | — | |
| SCHEMBL9507578 | 0.74 | — | — | |
| SCHEMBL28753825 | 0.73 | ALDH1A1 (0.39) | — |
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-113517068-B | Method for estimating daily intake of DEHP by using physiological toxicity metabolic kinetics model | 复旦大学 | 2023-02-24 | — | — | CN | disclosed |
| CN-113517068-A | Method for estimating daily intake of DEHP (dehydroepiandrosterone) by using physiological toxicity metabolic kinetics model | 复旦大学 | 2021-10-19 | — | — | CN | disclosed |