⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL21896790 | 0.91 | ADH1A (0.36) | — | |
| SCHEMBL5909151 | 0.88 | ADH1A (0.39) | — | |
| SCHEMBL99037 | 0.80 | ADH1C (0.30) | — | |
| Cyclohexylamine SCHEMBL10955237 | 0.78 | ALDH1A1 (0.36) | — | |
| Trifluoroacetic Acid SCHEMBL2693534 | 0.76 | OAT (0.30) | — | |
| SCHEMBL20472787 | 0.76 | THRB (0.39) | — | |
| SCHEMBL7156637 | 0.76 | THRB (0.39) | — | |
| SCHEMBL31990 | 0.76 | — | — | |
| SCHEMBL5819277 | 0.76 | THRB (0.39) | — | |
| SCHEMBL65155 | 0.76 | — | — |
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 1 patent. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| WO-2020034477-A1 | POROUS ORGANIC CAGE LIGAND CONTAINING P AND N, PREPARATION THEREFOR AND USE THEREOF | 中国科学院大连化学物理研究所 | 2020-02-20 | — | — | WO | disclosed |