⚠ 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 | |
|---|---|---|---|---|
| Toluene SCHEMBL11250184 | 1.00 | — | — | |
| Toluene SCHEMBL31493144 | 1.00 | ACHE (0.92) | — | |
| Toluene SCHEMBL7062875 | 0.96 | ACHE (0.85) | — | |
| SCHEMBL12344964 | 0.96 | ACHE (1.00) | — | |
| Toluene SCHEMBL175861 | 0.96 | ACHE (1.00) | — | |
| Toluene SCHEMBL1 | 0.96 | — | — | |
| Toluene SCHEMBL8938900 | 0.96 | ACHE (1.00) | — | |
| Toluene SCHEMBL4429042 | 0.96 | ACHE (1.00) | — | |
| SCHEMBL12344943 | 0.96 | ACHE (1.00) | — | |
| Toluene SCHEMBL8433895 | 0.96 | ACHE (1.00) | — |
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-4290977-A | PHENOL REACTANT IN THE PRESENCE OF AQUEOUS HYDROXIDES OF ALKALI OR ALKALINE EARTH METALS | BAYER AKTIENGESELLSCHAFT (DE) | 1981-09-22 | — | — | US | disclosed |