⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL13402609 | 0.85 | HRH3 (0.43) | — | |
| SCHEMBL16158913 | 0.80 | ALDH1A1 (0.45) | — | |
| Hydrochloric Acid SCHEMBL9956472 | 0.79 | ALDH1A1 (0.44) | — | |
| SCHEMBL14820043 | 0.76 | — | — | |
| SCHEMBL24536006 | 0.72 | HRH3 (0.30) | — | |
| SCHEMBL12890358 | 0.72 | ATM (0.39) | — | |
| SCHEMBL14805840 | 0.71 | ATM (0.41) | — | |
| SCHEMBL18347928 | 0.71 | KDM5A (0.36) | — | |
| SCHEMBL21263638 | 0.70 | — | — | |
| SCHEMBL21423809 | 0.70 | ALDH1A1 (0.32) | — |
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 |
|---|---|---|---|---|---|---|---|
| US-20170037059-A1 | GYRASE INHIBITORS | MERCK SHARP & DOHME CORP. (US) | 2017-02-09 | — | — | US | disclosed |