⚠ 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 | |
|---|---|---|---|---|
| Acetonitrile SCHEMBL1594871 | 0.80 | — | — | |
| Chloroform SCHEMBL181824 | 0.68 | — | — | |
| Chloroform SCHEMBL613360 | 0.68 | — | — | |
| Chloroform SCHEMBL9236775 | 0.68 | ALDH1A1 (0.46) | — | |
| Chloroform SCHEMBL7827442 | 0.68 | ALDH1A1 (0.46) | — | |
| Chloroform SCHEMBL9230061 | 0.68 | ALDH1A1 (0.46) | — | |
| Chloroform SCHEMBL8518307 | 0.66 | — | — | |
| Chloroform SCHEMBL25366 | 0.66 | — | — | |
| Chloroform SCHEMBL10492441 | 0.65 | — | — | |
| Acetonitrile SCHEMBL365119 | 0.65 | — | — |
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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-8133694-B2 | Analyzing metabolites, binding proteins; cyanoalkylation; competitive binding; immunoassay; kits | IMMUNDIAGNOSTIK AG (DE) | 2012-03-13 | — | — | US | disclosed |
| US-20050014211-A1 | Functional vitamin D derivatives and method of determining 25-hydroxy- and 1alpha, 25-dihydroxy vitamin D | BIOMEDICA GMBH (AT) | 2005-01-20 | — | — | US | disclosed |
| US-6787660-B1 | CYANOETHYLATING 3-HYDROXY GROUP, REDUCING TO AMINE AND LINKING WITH SPACER CONTAINING FUNCTIONAL GROUP; COMPETITIVE PROTEIN BINDING ANALYSIS | IMMUNDIAGNOSTIK AG (DE) | 2004-09-07 | — | — | US | disclosed |