⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL27889035 | 0.83 | IRAK4 (0.30) | — | |
| SCHEMBL21052566 | 0.83 | IRAK4 (0.32) | — | |
| SCHEMBL805422 | 0.78 | IRAK4 (0.32) | — | |
| SCHEMBL30697421 | 0.77 | PDE10A (0.31) | — | |
| SCHEMBL28444383 | 0.77 | IRAK4 (0.31) | — | |
| SCHEMBL12340657 | 0.73 | — | — | |
| SCHEMBL22574816 | 0.72 | — | — | |
| SCHEMBL15282392 | 0.68 | CYP3A4 (0.46) | — | |
| SCHEMBL28504966 | 0.68 | MITF (0.38) | — | |
| SCHEMBL2325696 | 0.67 | ALDH1A1 (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 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-2951145-A1 | PREPARATION OF ALKYL 3-DIFLUOROMETHYL-1-METHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ESTER | Kingchem, LLC (US) | 2015-12-09 | — | — | EP | disclosed |
| WO-2014120397-A1 | PREPARATION OF ALKYL 3-DIFLUOROMETHYL-1-METHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ESTER | KINGCHEM, LLC (US) | 2014-08-07 | — | — | WO | disclosed |