⚠ 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 | |
|---|---|---|---|---|
| Tert-Butylbenzene SCHEMBL21925696 | 0.86 | — | — | |
| SCHEMBL992268 | 0.65 | — | — | |
| SCHEMBL1025823 | 0.59 | ALDH1A1 (0.38) | — | |
| SCHEMBL336846 | 0.53 | — | — | |
| SCHEMBL28765948 | 0.50 | — | — | |
| SCHEMBL1052145 | 0.50 | — | — | |
| SCHEMBL27688235 | 0.50 | — | — | |
| SCHEMBL1052146 | 0.50 | — | — | |
| SCHEMBL424728 | 0.50 | TSHR (0.73) | — | |
| SCHEMBL27688359 | 0.50 | — | — |
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-113307896-A | Binuclear rare earth catalyst and preparation method and application thereof | 中国科学院长春应用化学研究所 | 2021-08-27 | — | — | CN | claimed |
| US-6136842-A | INHIBITION OF ENDOTHELIN-CONVERTING ENZYME | HOECHST MARION ROUSSEL (FR) | 2000-10-24 | — | — | US | disclosed |