⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL11247454 | 0.98 | TRPA1 (0.41) | — | |
| SCHEMBL13374802 | 0.92 | — | — | |
| SCHEMBL11014807 | 0.92 | — | — | |
| SCHEMBL18468501 | 0.92 | — | — | |
| SCHEMBL14599212 | 0.81 | — | — | |
| SCHEMBL13208861 | 0.81 | — | — | |
| SCHEMBL18571463 | 0.78 | TRPV1 (0.45) | — | |
| SCHEMBL13446093 | 0.77 | TRPA1 (0.37) | — | |
| SCHEMBL11247458 | 0.76 | ANPEP (0.41) | — | |
| SCHEMBL10798330 | 0.74 | TRPV1 (0.50) | — |
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-4329495-A | USEFUL AS ANALGESICS OR ANTICONVULSANTS, CHIRAL 2-(2-BENZYL-3-MERCAPTOPROPIONYLAMINO)-THIOBUTYRIC ACIDS, OR ALKANOL DERIVATIVES | PFIZER INC. (US) | 1982-05-11 | — | — | US | disclosed |