⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL21165084 | 0.86 | ALDH1A1 (0.34) | — | |
| SCHEMBL21165162 | 0.68 | NFE2L2 (0.43) | — | |
| SCHEMBL21165152 | 0.66 | ALDH1A1 (0.48) | — | |
| SCHEMBL21165163 | 0.61 | NFE2L2 (0.33) | — | |
| SCHEMBL1416417 | 0.54 | S100B (0.45) | — | |
| SCHEMBL1416418 | 0.54 | S100B (0.45) | — | |
| SCHEMBL9342036 | 0.52 | ACHE (0.49) | — | |
| SCHEMBL9632481 | 0.52 | S100B (0.43) | — | |
| SCHEMBL11319345 | 0.52 | ACHE (0.49) | — | |
| SCHEMBL9633176 | 0.52 | ALDH1A1 (0.42) | — |
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-10351706-B2 | Near-infrared fluorescent dyes and uses thereof | EAST CHINA UNIVERSITY OF SCIENCE AND TECHNOLOGY (CN) | 2019-07-16 | — | — | US | disclosed |