⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL16897218 | 0.83 | — | — | |
| SCHEMBL14607700 | 0.80 | — | — | |
| SCHEMBL8302613 | 0.80 | — | — | |
| SCHEMBL13014856 | 0.80 | — | — | |
| SCHEMBL1776811 | 0.80 | — | — | |
| SCHEMBL13014869 | 0.80 | — | — | |
| Water SCHEMBL28596103 | 0.77 | MGLL (0.44) | — | |
| SCHEMBL13069211 | 0.74 | MGLL (0.40) | — | |
| SCHEMBL19667387 | 0.72 | — | — | |
| SCHEMBL11610495 | 0.72 | — | — |
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 |
|---|---|---|---|---|---|---|---|
| CN-109503462-B | Synthesis method of tofacitinib intermediate (3R, 4R) -N, 4-dimethyl-1-benzyl-3-piperidylamine | 内蒙古京东药业有限公司 | 2022-03-25 | — | — | CN | disclosed |
| EP-2282997-A2 | 4-METHYL-4,5-DIHYDRO-1H-PYRAZOLE-3-CARBOXAMIDE USEFUL AS CANNABINOID CB1 NEUTRAL ANTAGONIST | Laboratorios del Dr. Esteve S.A. (ES) | 2011-02-16 | — | — | EP | disclosed |
| WO-2009124950-A2 | 4-METHYL-4,5-DIHYDRO-1H-PYRAZOLE-3-CARBOXAMIDE USEFUL AS A CANNABINOID CB1 NEUTRAL ANTAGONIST | LABORATORIOS DEL DR. ESTEVE, S. A. (ES) | 2009-10-15 | — | — | WO | disclosed |