⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL9721211 | 0.76 | DAO (0.32) | — | |
| SCHEMBL22720430 | 0.73 | NOS3 (0.32) | — | |
| SCHEMBL29614779 | 0.73 | NOS3 (0.32) | — | |
| SCHEMBL13827094 | 0.72 | MAPT (0.35) | — | |
| SCHEMBL18791377 | 0.71 | DAO (0.34) | — | |
| SCHEMBL23272708 | 0.70 | ALDH1A1 (0.39) | — | |
| SCHEMBL29823284 | 0.70 | ALDH1A1 (0.39) | — | |
| SCHEMBL12503575 | 0.68 | MGMT (0.35) | — | |
| SCHEMBL5700029 | 0.68 | KDM4E (0.36) | — | |
| SCHEMBL31637017 | 0.63 | KMO (0.47) | — |
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 |
|---|---|---|---|---|---|---|---|
| WO-2021086833-A1 | SMALL MOLECULE INHIBITORS OF KRAS G12C MUTANT | MERCK SHARP & DOHME CORP. (US) | 2021-05-06 | — | — | WO | disclosed |