⚠ 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 | |
|---|---|---|---|---|
| Acetonitrile SCHEMBL7962532 | 1.00 | ALDH1A1 (0.40) | — | |
| Acetonitrile SCHEMBL2570656 | 1.00 | — | — | |
| Acetonitrile SCHEMBL6268733 | 1.00 | ALDH1A1 (0.40) | — | |
| Acetonitrile SCHEMBL8413087 | 1.00 | ALDH1A1 (0.40) | — | |
| Acetonitrile SCHEMBL156477 | 1.00 | — | — | |
| Acetonitrile SCHEMBL7647027 | 1.00 | ALDH1A1 (0.40) | — | |
| Acetonitrile SCHEMBL7460309 | 1.00 | ALDH1A1 (0.40) | — | |
| Acetonitrile SCHEMBL6263408 | 1.00 | ALDH1A1 (0.40) | — | |
| Acetonitrile SCHEMBL21768801 | 1.00 | — | — | |
| Acetonitrile SCHEMBL8505586 | 1.00 | ALDH1A1 (0.40) | — |
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-6737541-B2 | REACTING ANHYDRIDE URETHANE COMPOUND WITH ANILINE DERIVATIVE TO PRODUCE NITROGEN MUSTARD DERIVATIVE | ASTRAZENECA AB (SE) | 2004-05-18 | — | — | US | disclosed |
| US-20030162990-A1 | Preparation of nitrogen mustard derivatives | ASTRAZENECA AB (SE) | 2003-08-28 | — | — | US | disclosed |