⚠ 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 | |
|---|---|---|---|---|
| N-Methyl-N-Nitrosurea SCHEMBL38377 | 0.73 | — | — | |
| N-Methyl-N-Nitrosurea SCHEMBL28025247 | 0.73 | ALDH1A1 (0.39) | — | |
| SCHEMBL10600102 | 0.72 | — | — | |
| N-Methyl-N-Nitrosurea SCHEMBL27452637 | 0.71 | — | — | |
| N-Methyl-N-Nitrosurea SCHEMBL28057965 | 0.71 | ALDH1A1 (0.37) | — | |
| N-Methyl-N-Nitrosurea SCHEMBL27465067 | 0.71 | — | — | |
| N-Methyl-N-Nitrosurea SCHEMBL28089372 | 0.71 | — | — | |
| SCHEMBL128211 | 0.71 | — | — | |
| N-Methyl-N-Nitrosurea SCHEMBL27400389 | 0.71 | — | — | |
| N-Methyl-N-Nitrosurea SCHEMBL27534649 | 0.71 | — | — |
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 |
|---|---|---|---|---|---|---|---|
| CN-115108938-A | Chiral alpha-substituted deuterated amino acid compound and preparation method thereof | 武汉大学 | 2022-09-27 | — | — | CN | disclosed |