⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL650113 | 0.90 | CA12 (0.42) | — | |
| SCHEMBL658748 | 0.82 | — | — | |
| SCHEMBL28158597 | 0.81 | CA12 (0.39) | — | |
| Hydrochloric Acid SCHEMBL7689363 | 0.80 | — | — | |
| Water SCHEMBL2420831 | 0.80 | — | — | |
| Hydrochloric Acid SCHEMBL10804914 | 0.80 | KDM4E (0.38) | — | |
| SCHEMBL27888590 | 0.80 | — | — | |
| SCHEMBL16341215 | 0.79 | CA12 (0.55) | — | |
| SCHEMBL8653758 | 0.79 | — | — | |
| Ammonia Solution, Strong SCHEMBL13585356 | 0.79 | CA12 (0.38) | — |
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 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-20050176937-A1 | High throughput screening of potential displacer molecules | RENSSELAER POLYTECHNIC INSTITUTE (US) | 2005-08-11 | — | — | US | disclosed |
| US-6881540-B2 | High throughtput screening of potential displacer molecules | RENSSELAER POLYTECHNIC INSTITUTE (US) | 2005-04-19 | — | — | US | disclosed |