⚠ 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 | |
|---|---|---|---|---|
| Tert-Butyl Formate SCHEMBL28781898 | 0.90 | — | — | |
| Tert-Butyl Formate SCHEMBL27699544 | 0.85 | PTGS2 (0.34) | — | |
| Tert-Butyl Formate SCHEMBL27699608 | 0.82 | PTGES2 (0.35) | — | |
| Tert-Butyl Formate SCHEMBL27720083 | 0.79 | HTR6 (0.32) | — | |
| Tert-Butyl Formate SCHEMBL28778039 | 0.77 | SLC22A12 (0.33) | — | |
| Tert-Butyl Formate SCHEMBL27720212 | 0.74 | — | — | |
| Tert-Butyl Formate SCHEMBL27751377 | 0.70 | TP53 (0.32) | — | |
| Tert-Butyl Formate SCHEMBL28778022 | 0.68 | PTGS1 (0.30) | — | |
| Tert-Butyl Formate SCHEMBL27720215 | 0.67 | MAPK14 (0.32) | — | |
| Tert-Butyl Formate SCHEMBL27720084 | 0.67 | KRAS (0.31) | — |
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-101146770-A | 2-phenyl indoles as prostaglandin D2 receptor antagonists | AVENTIS PHARMA INC (US) | 2008-03-19 | — | — | CN | disclosed |