⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL313933 | 0.87 | — | — | |
| SCHEMBL7889185 | 0.87 | — | — | |
| SCHEMBL7883560 | 0.87 | — | — | |
| Phosphoric Acid SCHEMBL21683370 | 0.80 | LAP3 (0.32) | — | |
| Nitrous Acid SCHEMBL7119599 | 0.75 | — | — | |
| SCHEMBL2030735 | 0.75 | TSHR (0.50) | — | |
| SCHEMBL18035816 | 0.70 | LMNA (0.52) | — | |
| Propylene Glycol SCHEMBL4422229 | 0.69 | — | — | |
| Propylene Glycol SCHEMBL5511131 | 0.69 | TDP1 (0.67) | — | |
| SCHEMBL15367731 | 0.69 | — | — |
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-20030212298-A1 | Method of producing hexamethylene diamine from butadiene | DEGUSSA AG | 2003-11-13 | — | — | US | claimed |