⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL10557059 | 0.81 | — | — | |
| SCHEMBL11334088 | 0.78 | — | — | |
| SCHEMBL10451513 | 0.78 | KMT2A (0.33) | — | |
| SCHEMBL736931 | 0.77 | ALDH1A1 (0.32) | — | |
| SCHEMBL6535391 | 0.77 | ALDH1A1 (0.32) | — | |
| SCHEMBL11003502 | 0.75 | — | — | |
| SCHEMBL11870755 | 0.74 | — | — | |
| SCHEMBL968359 | 0.73 | CHRM2 (0.31) | — | |
| SCHEMBL17015170 | 0.70 | — | — | |
| SCHEMBL967469 | 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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-5386057-A | Process for the preparation of acyl isocyanates | SOCIETE NATIONALE DES POUDRES ET EXPLOSIFS (FR) | 1995-01-31 | — | — | US | disclosed |
| US-4292427-A | BACTERICIDES | MERCK & CO., INC. (US) | 1981-09-29 | — | — | US | disclosed |
| US-4210750-A | BY TREATMENT OF 3-HYDROXYMETHYL DERIVATIVE WITH TRIFLUOROACETYL ISOCYANATE | MERCK & CO., INC. (US) | 1980-07-01 | — | — | US | disclosed |