⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL9704031 | 0.66 | KIF11 (0.31) | — | |
| SCHEMBL704146 | 0.65 | ALDH1A1 (0.43) | — | |
| SCHEMBL7755647 | 0.62 | ALDH1A1 (0.33) | — | |
| SCHEMBL7013761 | 0.62 | CYP1A2 (0.34) | — | |
| SCHEMBL5696610 | 0.61 | HTR1D (0.38) | — | |
| SCHEMBL9490629 | 0.59 | AKR1B10 (0.41) | — | |
| SCHEMBL2991308 | 0.59 | HTR2A (0.42) | — | |
| SCHEMBL20101786 | 0.58 | HTR7 (0.36) | — | |
| SCHEMBL28297290 | 0.58 | CA1 (0.56) | — | |
| SCHEMBL1930199 | 0.58 | LTA4H (0.43) | — |
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-6413964-B1 | 14-AMINO-14-(1-METHYL-1H-IMIDAZOL-5-YL)-8-OXA-2-THIA-1,18 -DIAZATETRACYCLO(16.2.2.1(3,7).1(9,13))TETRACOSA-3(24),4,6, 9(23),10,12-HEXAENE-10-CARBONITRILE 2,2-DIOXIDE, FOR EXAMPLE; USE IN RADIOTHERAPY, CHEMOTHERAPY AS SENSITIZER | MERCK & CO., INC. | 2002-07-02 | — | — | US | disclosed |
| WO-2001051125-A1 | INHIBITORS OF PRENYL-PROTEIN TRANSFERASE | MERCK & CO., INC. (US) | 2001-07-19 | — | — | WO | disclosed |