⚠ 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 | |
|---|---|---|---|---|
| Isopropyl Isothiocyanate SCHEMBL213474 | 0.87 | — | — | |
| Isopropyl Isothiocyanate SCHEMBL28808742 | 0.81 | — | — | |
| Methylene Chloride SCHEMBL27587026 | 0.75 | TRPA1 (0.40) | — | |
| SCHEMBL11584330 | 0.74 | — | — | |
| Butyl Isothiocyanate SCHEMBL18154858 | 0.69 | NAAA (0.59) | — | |
| SCHEMBL1024887 | 0.69 | — | — | |
| SCHEMBL2134253 | 0.67 | — | — | |
| SCHEMBL30350978 | 0.67 | TRPA1 (0.65) | — | |
| 1,2-Dichloroethane SCHEMBL28285011 | 0.67 | TRPA1 (0.38) | — | |
| SCHEMBL31528810 | 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 1 patent. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-103382168-A | Synthetic method for N,N'-diisopropyl carbodiimide | ZHEJIANG BULK CHEMICAL CO LTD | 2013-11-06 | — | — | CN | disclosed |