⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL5139910 | 0.74 | — | — | |
| SCHEMBL9110174 | 0.71 | — | — | |
| SCHEMBL664736 | 0.71 | — | — | |
| SCHEMBL6730254 | 0.69 | — | — | |
| SCHEMBL2148358 | 0.69 | — | — | |
| SCHEMBL262787 | 0.69 | — | — | |
| SCHEMBL8082533 | 0.69 | — | — | |
| SCHEMBL11998361 | 0.67 | — | — | |
| SCHEMBL12162728 | 0.67 | — | — | |
| SCHEMBL483026 | 0.67 | CYP2D6 (0.56) | — |
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 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| WO-2012081723-A1 | SYNTHETIC PATHWAY CONSTRUCTING EQUIPMENT, SYNTHETIC PATHWAY CONSTRUCTING METHOD, SYNTHETIC PATHWAY CONSTRUCTING PROGRAM, AND PROCESSES FOR MANUFACTURING 3-HYDROXYPROPIONIC ACID, CROTONYL ALCOHOL AND BUTADIENE | 三菱化学株式会社 (JP) | 2012-06-21 | — | — | WO | disclosed |
| EP-2230312-A1 | Probe compound for detecting and isolating enzymes and means and methods using the same | Helmholtz-Zentrum für Infektionsforschung GmbH (DE) | 2010-09-22 | — | — | EP | disclosed |