⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL8465242 | 0.74 | ALDH1A1 (0.36) | — | |
| SCHEMBL8328123 | 0.74 | ALDH1A1 (0.36) | — | |
| SCHEMBL11018433 | 0.69 | SRD5A1 (0.30) | — | |
| SCHEMBL8459694 | 0.69 | SRD5A1 (0.30) | — | |
| SCHEMBL8467008 | 0.69 | SRD5A1 (0.30) | — | |
| SCHEMBL28222420 | 0.69 | — | — | |
| SCHEMBL1316314 | 0.66 | — | — | |
| SCHEMBL5567030 | 0.64 | ALDH1A1 (0.36) | — | |
| SCHEMBL6638258 | 0.64 | ALDH1A1 (0.36) | — | |
| SCHEMBL3046579 | 0.64 | ALDH1A1 (0.36) | — |
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-1996014844-A1 | CYCLIC AMIDINE ANALOGS AS INHIBITORS OF NITRIC OXIDE SYNTHASE | MERCK & CO., INC. (US) | 1996-05-23 | — | — | WO | disclosed |