⚠ 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 | |
|---|---|---|---|---|
| Chloromethane SCHEMBL28098486 | 0.83 | — | — | |
| Trichloroethane SCHEMBL4834184 | 0.80 | — | — | |
| Tert-Butanol SCHEMBL28752991 | 0.80 | — | — | |
| SCHEMBL3414569 | 0.79 | — | — | |
| SCHEMBL7710286 | 0.77 | — | — | |
| Pivalate SCHEMBL27871945 | 0.77 | TSHR (0.50) | — | |
| Bicarbonate SCHEMBL10959472 | 0.75 | ALDH1A1 (0.47) | — | |
| SCHEMBL10860257 | 0.74 | — | — | |
| Ethane SCHEMBL15352770 | 0.74 | — | — | |
| SCHEMBL22289074 | 0.74 | — | — |
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 |
|---|---|---|---|---|---|---|---|
| US-20120040975-A1 | BRIDGED BICYCLIC HETEROCYCLE DERIVATIVES AND METHODS OF USE THEREOF | MERCK SHARP & DOHME CORP. | 2012-02-16 | — | — | US | disclosed |
| US-4039677-A | FUNGICIDES, BACTERICIDES, ANTIPROTOZOA AGENTS | SYNTEX (U.S.A.) INC. (US) | 1977-08-02 | — | — | US | disclosed |