⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL328889 | 0.85 | LMNA (0.33) | — | |
| Hydrochloric Acid SCHEMBL10409914 | 0.82 | LMNA (0.36) | — | |
| SCHEMBL9951831 | 0.76 | LMNA (0.36) | — | |
| SCHEMBL19850684 | 0.71 | PNMT (0.35) | — | |
| SCHEMBL16003052 | 0.69 | SOS1 (0.32) | — | |
| SCHEMBL21298754 | 0.69 | — | — | |
| SCHEMBL12757988 | 0.67 | — | — | |
| SCHEMBL9815660 | 0.67 | — | — | |
| SCHEMBL1903771 | 0.67 | PNMT (0.40) | — | |
| SCHEMBL24054976 | 0.65 | ALDH1A1 (0.38) | — |
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 |
|---|---|---|---|---|---|---|---|
| EP-3327603-A1 | METHOD AND DEVICE FOR CALCULATING ACID DISSOCIATION CONSTANT, AND PROGRAM | Fujitsu Limited (JP) | 2018-05-30 | — | — | EP | disclosed |