⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL300957 | 0.76 | — | — | |
| SCHEMBL5177638 | 0.76 | — | — | |
| SCHEMBL28754513 | 0.76 | — | — | |
| Isobutyraldehyde SCHEMBL2996 | 0.74 | — | — | |
| Isobutyraldehyde SCHEMBL788159 | 0.74 | ADH1B (0.38) | — | |
| Isobutyraldehyde SCHEMBL18287436 | 0.74 | — | — | |
| Isobutyraldehyde SCHEMBL2635854 | 0.74 | ADH1B (0.38) | — | |
| Water SCHEMBL7973820 | 0.73 | — | — | |
| SCHEMBL25252508 | 0.70 | — | — | |
| Isobutyraldehyde SCHEMBL9351587 | 0.70 | — | — |
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 10 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-3510406-A1 | IDENTIFICATION OF UNKNOWN TRANSFORMATION PRODUCTS WITHOUT REFERENCE STANDARDS BY COMPARING MASS SPECTRA WITH PREDETERMINED MASS SHIFTS BY MEANS OF MS/MS | Karlsruher Institut für Technologie (DE) | 2019-07-17 | — | — | EP | disclosed |
| CN-106459033-B | Indoloquinolones as inhibitors of anaplastic lymphoma enzyme (A L K) | 江苏亚盛医药开发有限公司 | 2018-12-21 | — | — | CN | disclosed |
| US-6218427-B1 | AS ENDOTHELIN RECEPTOR ANTAGONIST | SHIONOGI & CO., LTD. (JP) | 2001-04-17 | — | — | US | disclosed |
| EP-0924207-A1 | CHROMENE-3-CARBOXYLATE DERIVATIVES | SHIONOGI & CO., LTD. (JP) | 1999-06-23 | — | — | EP | disclosed |
| EP-0491661-B1 | Process for the hydrophilization of contact lenses | CIBA GEIGY AG (CH) | 1996-09-25 | — | — | EP | disclosed |
| US-5408280-A | Process for rendering contact lenses hydrophilic | CIBA-GEIGY CORPORATION (US) | 1995-04-18 | — | — | US | disclosed |
| EP-0491661-A2 | Process for the hydrophilization of contact lenses | CIBA-GEIGY AG (CH) | 1992-06-24 | — | — | EP | disclosed |
| US-4439229-A | Substituted phthalimides herbicides | ROHM AND HAAS COMPANY (US) | 1984-03-27 | — | — | US | disclosed |
| EP-0068822-A2 | Novel heterocyclic substituted benzenes, herbicidal compositions containing them and the use thereof for combating weeds | ROHM AND HAAS COMPANY (US) | 1983-01-05 | — | — | EP | disclosed |
| US-4348393-A | ANTIDEPRESSANTS | DELALANDE S.A. (FR) | 1982-09-07 | — | — | US | disclosed |