⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL7903904 | 0.78 | — | — | |
| SCHEMBL812404 | 0.76 | — | — | |
| Propynoic Acid Ethyl Ester SCHEMBL125800 | 0.72 | — | — | |
| Propynoic Acid Ethyl Ester SCHEMBL30405100 | 0.70 | — | — | |
| Propynoic Acid Ethyl Ester SCHEMBL8472125 | 0.70 | — | — | |
| Propynoic Acid Ethyl Ester SCHEMBL28774918 | 0.70 | — | — | |
| Propynoic Acid Ethyl Ester SCHEMBL27430542 | 0.70 | — | — | |
| Propynoic Acid Ethyl Ester SCHEMBL6636396 | 0.70 | — | — | |
| Propynoic Acid Ethyl Ester SCHEMBL6642135 | 0.68 | ALDH1A1 (0.43) | — | |
| Propynoic Acid Ethyl Ester SCHEMBL7967456 | 0.66 | ALDH1A1 (0.42) | — |
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 |
|---|---|---|---|---|---|---|---|
| US-6194603-B1 | FOR PRODUCING POLY(THIO)URETHANES; FOR LENSES; REFRACTIVE INDEX, LOW DIEPERSION | HOYA CORPORATION (JP) | 2001-02-27 | — | — | US | disclosed |