⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL7100300 | 0.88 | CHRM1 (0.33) | — | |
| Ammonia Solution, Strong SCHEMBL7101844 | 0.88 | CHRM1 (0.33) | — | |
| SCHEMBL7955205 | 0.88 | CHRM1 (0.33) | — | |
| Ammonia Solution, Strong SCHEMBL7101848 | 0.88 | CHRM1 (0.33) | — | |
| SCHEMBL756679 | 0.83 | CA2 (0.33) | — | |
| Trolamine SCHEMBL7099235 | 0.80 | GPR84 (0.31) | — | |
| Trolamine SCHEMBL7098968 | 0.73 | TP53 (0.33) | — | |
| SCHEMBL7100296 | 0.70 | CYP3A4 (0.38) | — | |
| Trolamine SCHEMBL7095006 | 0.69 | ALDH1A1 (0.32) | — | |
| SCHEMBL2045547 | 0.68 | GPR84 (0.35) | — |
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 |
|---|---|---|---|---|---|---|---|
| EP-0964036-B1 | Water-based ball-point pen ink composition | PILOT INK CO LTD (JP) | 2003-08-27 | — | — | EP | disclosed |
| US-6261352-B1 | BETAINE, SULFO ESTER | THE PILOT INK CO., LTD. (JP) | 2001-07-17 | — | — | US | disclosed |
| EP-0964036-A2 | Water-based ball-point pen ink composition | THE PILOT INK CO., LTD. (JP) | 1999-12-15 | — | — | EP | disclosed |