⚠ 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 | |
|---|---|---|---|---|
| Isobutanol SCHEMBL175952 | 0.87 | TSHR (1.00) | — | |
| Isobutanol SCHEMBL11800894 | 0.87 | TSHR (1.00) | — | |
| Isobutanol SCHEMBL969 | 0.87 | — | — | |
| Isobutanol SCHEMBL10623061 | 0.83 | TSHR (0.75) | — | |
| Isobutanol SCHEMBL8187653 | 0.83 | — | — | |
| Isobutanol SCHEMBL3686201 | 0.83 | — | — | |
| Isobutanol SCHEMBL23887407 | 0.82 | — | — | |
| Isobutanol SCHEMBL2277484 | 0.82 | — | — | |
| Isobutanol SCHEMBL1308019 | 0.82 | TSHR (0.90) | — | |
| Isobutanol SCHEMBL14991373 | 0.82 | — | — |
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-2017012770-A1 | ACID ADDITION SALTS OF FILGOTINIB | RATIOPHARM GMBH (DE) | 2017-01-26 | — | — | WO | disclosed |
| WO-2016091387-A1 | SALTS OF IDELALISIB | RATIOPHARM GMBH (DE) | 2016-06-16 | — | — | WO | disclosed |