⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL243709 | 0.97 | — | — | |
| Hydrochloric Acid SCHEMBL20916879 | 0.94 | — | — | |
| SCHEMBL29771280 | 0.94 | DAO (0.46) | — | |
| Pyrrole SCHEMBL28214086 | 0.86 | DAO (0.41) | — | |
| SCHEMBL644897 | 0.80 | DAO (0.37) | — | |
| Pyridine SCHEMBL28104080 | 0.80 | NAPRT (0.41) | — | |
| Pyrimidine SCHEMBL28144502 | 0.80 | DAO (0.37) | — | |
| Pyridine SCHEMBL28212944 | 0.78 | NAPRT (0.39) | — | |
| Pyridine SCHEMBL28280122 | 0.78 | NAPRT (0.39) | — | |
| Piperidine SCHEMBL28240460 | 0.78 | ALDH1A1 (0.39) | — |
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-1377282-A | Fatty acid-anticancer conjugates and uses thereof | PROTARGA INC (US) | 2002-10-30 | — | — | CN | disclosed |