⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL28510946 | 0.77 | MAPT (0.33) | — | |
| SCHEMBL23323289 | 0.72 | CES2 (0.54) | — | |
| SCHEMBL24119702 | 0.70 | — | — | |
| SCHEMBL2355142 | 0.69 | ALDH1A1 (0.36) | — | |
| SCHEMBL23292893 | 0.68 | MMP8 (0.44) | — | |
| SCHEMBL23125477 | 0.68 | ELANE (0.32) | — | |
| SCHEMBL24745282 | 0.67 | CA1 (0.32) | — | |
| SCHEMBL23323304 | 0.67 | MAPT (0.39) | — | |
| SCHEMBL23323150 | 0.67 | FAAH (0.35) | — | |
| SCHEMBL4543316 | 0.66 | — | — |
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 |
|---|---|---|---|---|---|---|---|
| EP-3816149-B1 | ISOBUTYRIC ESTER COMPOUND HAVING AN ISOBUTYRYLOXY GROUP OR PIVALOYLOXY GROUP AT ALPHA POSITION, AND PERFUME COMPOSITION | MITSUBISHI GAS CHEMICAL CO (JP) | 2022-04-27 | — | — | EP | disclosed |
| EP-3816149-A1 | ISOBUTYRIC ESTER COMPOUND HAVING BUTYRYLOXY GROUP OR PIVALOYLOXY GROUP AT ? POSITION, AND PERFUME COMPOSITION | MITSUBISHI GAS CHEMICAL COMPANY, INC. (JP) | 2021-05-05 | — | — | EP | disclosed |