⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL1720501 | 0.94 | — | — | |
| SCHEMBL28048586 | 0.91 | — | — | |
| SCHEMBL1170450 | 0.76 | ALDH1A1 (0.38) | — | |
| SCHEMBL7084526 | 0.75 | ALDH1A1 (0.34) | — | |
| SCHEMBL28069297 | 0.74 | ALDH1A1 (0.36) | — | |
| SCHEMBL7088318 | 0.74 | — | — | |
| Hydrochloric Acid SCHEMBL6230305 | 0.74 | ALDH1A1 (0.36) | — | |
| SCHEMBL7253131 | 0.74 | ADORA2A (0.35) | — | |
| SCHEMBL2909312 | 0.74 | F2 (0.31) | — | |
| SCHEMBL10581425 | 0.74 | ALDH1A1 (0.36) | — |
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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-20030176477-A1 | Isothiazolecarboxylic acid derivatives and their use as microbicides | NIHON BAYER AGROCHEM, K.K. (JP) | 2003-09-18 | — | — | US | disclosed |
| EP-1261592-A1 | ISOTHIAZOLECARBOXYLIC ACID DERIVATIVES AND THEIR USE AS MICROBICIDES | NIHON BAYER AGROCHEM K.K. (JP) | 2002-12-04 | — | — | EP | disclosed |
| WO-2001055124-A1 | ISOTHIAZOLECARBOXYLIC ACID DERIVATIVES AND THEIR USE AS MICROBICIDES | NIHON BAYER AGROCHEM K.K. (JP) | 2001-08-02 | — | — | WO | disclosed |