⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL9820157 | 0.87 | EPHX1 (0.33) | — | |
| Acetonitrile SCHEMBL10334324 | 0.73 | TSHR (0.33) | — | |
| SCHEMBL18480151 | 0.62 | EPHX1 (0.35) | — | |
| SCHEMBL9820202 | 0.60 | — | — | |
| Acetonitrile SCHEMBL8636571 | 0.60 | ALDH1A1 (0.33) | — | |
| SCHEMBL5886143 | 0.60 | EPHX1 (0.33) | — | |
| SCHEMBL20745912 | 0.60 | — | — | |
| SCHEMBL1661785 | 0.60 | EPHX1 (0.39) | — | |
| Acetonitrile SCHEMBL25261563 | 0.60 | MCL1 (0.33) | — | |
| Oxirane SCHEMBL6008970 | 0.59 | — | — |
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-4937244-A | HYPOTENSIVE AND CARDIOTONIC AGENTS; ANGINA PECTORIS | CASSELLA AKTIENGESELLSCHAFT (DE) | 1990-06-26 | — | — | US | disclosed |