⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL20135900 | 0.79 | — | — | |
| SCHEMBL3147551 | 0.69 | — | — | |
| SCHEMBL289744 | 0.69 | CYP2A6 (0.46) | — | |
| SCHEMBL17714518 | 0.68 | NOTUM (0.41) | — | |
| SCHEMBL450353 | 0.67 | ALDH1A1 (0.42) | — | |
| SCHEMBL2066303 | 0.64 | SMPD3 (0.36) | — | |
| SCHEMBL354103 | 0.64 | SMPD3 (0.40) | — | |
| SCHEMBL13740175 | 0.63 | TDO2 (0.38) | — | |
| SCHEMBL2579053 | 0.63 | CNR2 (0.39) | — | |
| SCHEMBL8066952 | 0.61 | CYP3A4 (0.43) | — |
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-5073574-A | TETRAZOLYL SUBSTITUTED BENZONITRILES AND ANTI-TUMOR USE THEREOF | CIBA-GEIGY CORPORATION (US) | 1991-12-17 | — | — | US | disclosed |