⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL8698775 | 0.86 | — | — | |
| SCHEMBL5084323 | 0.72 | TSHR (0.31) | — | |
| Acetonitrile SCHEMBL28086688 | 0.72 | TSHR (0.31) | — | |
| SCHEMBL28276145 | 0.72 | TSHR (0.31) | — | |
| SCHEMBL27700042 | 0.71 | TSHR (0.50) | — | |
| SCHEMBL737275 | 0.69 | — | — | |
| Acetonitrile SCHEMBL4179089 | 0.69 | — | — | |
| Water SCHEMBL8067978 | 0.69 | ALDH1A1 (0.42) | — | |
| Water SCHEMBL28793234 | 0.69 | ALDH1A1 (0.42) | — | |
| SCHEMBL25390364 | 0.67 | — | — |
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-20080127720-A1 | SELECTION AND RATIONAL DEVELOPMENT OF SOLVENT SYSTEMS IN COUNTER-CURRENT CHROMATOGRAPH | THE BOARD OF TRUSTEES OF THE UNIVERSITY OF ILLINOIS | 2008-06-05 | — | — | US | claimed |