⚠ 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 | |
|---|---|---|---|---|
| Ethyl Isothiocyanate SCHEMBL287524 | 0.90 | — | — | |
| Ethyl Isothiocyanate SCHEMBL27916476 | 0.87 | — | — | |
| Ethyl Isothiocyanate SCHEMBL11120171 | 0.87 | — | — | |
| Ethyl Isothiocyanate SCHEMBL25213788 | 0.81 | — | — | |
| Ethyl Isothiocyanate SCHEMBL28386540 | 0.81 | — | — | |
| Benzene SCHEMBL28186125 | 0.81 | MIF (0.44) | — | |
| Ethyl Isothiocyanate SCHEMBL1419599 | 0.75 | — | — | |
| Propane SCHEMBL21332501 | 0.71 | — | — | |
| Propane SCHEMBL6578175 | 0.71 | — | — | |
| SCHEMBL108135 | 0.69 | — | — |
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-1998008813-A1 | COMBINATORIAL PROCESS FOR PREPARING SUBSTITUTED PYRROLIDINE LIBRARIES | ELI LILLY AND COMPANY (US) | 1998-03-05 | — | — | WO | disclosed |