⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL291263 | 1.00 | — | — | |
| Hydrochloric Acid SCHEMBL10492632 | 0.97 | CHRM5 (0.60) | — | |
| SCHEMBL5478047 | 0.97 | CHRM5 (0.60) | — | |
| Iodomethane SCHEMBL27585919 | 0.95 | CHRM5 (0.58) | — | |
| Acetic Acid SCHEMBL27845271 | 0.95 | CHRM1 (0.58) | — | |
| Methacrylic Acid SCHEMBL27816657 | 0.87 | CHRM1 (0.50) | — | |
| SCHEMBL15223136 | 0.86 | ALDH1A1 (0.56) | — | |
| Trifluoroacetic Acid SCHEMBL28486749 | 0.85 | CHRM1 (0.48) | — | |
| SCHEMBL26314 | 0.85 | ALDH1A1 (0.56) | — | |
| SCHEMBL65062 | 0.84 | ALDH1A1 (0.48) | — |
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-20100247444-A1 | COMPOUND, DIAGNOSTIC AGENT, NUCLEAR MAGNETIC RESONANCE ANALYSIS METHOD, NUCLEAR MAGNETIC RESONANCE IMAGING METHOD, MASS SPECTROMETRY METHOD AND MASS SPECTROMETRY IMAGING METHOD | KYOTO UNIVERSITY (JP) | 2010-09-30 | — | — | US | disclosed |