⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL11559290 | 0.81 | — | — | |
| SCHEMBL5598796 | 0.77 | ESR1 (0.33) | — | |
| SCHEMBL25553550 | 0.74 | CHRNA7 (0.37) | — | |
| SCHEMBL6911729 | 0.72 | ESR1 (0.43) | — | |
| SCHEMBL28899530 | 0.72 | ESR1 (0.34) | — | |
| SCHEMBL194133 | 0.71 | KDM4E (0.40) | — | |
| SCHEMBL16308021 | 0.71 | KDM4E (0.40) | — | |
| SCHEMBL6908881 | 0.70 | ADRB1 (0.43) | — | |
| SCHEMBL2224883 | 0.69 | — | — | |
| SCHEMBL25025738 | 0.68 | PDE2A (0.39) | — |
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-2003082786-A1 | A PROCESS FOR THE PREPARATION OF PHARMACOLOGICALLY ACTIVE ALPHA-ASARONE FROM TOXIC BETA-ASARONE RICH ACORUS CALAMUS OIL | COUNCIL OF SCIENTIFIC AND INDUSTRIAL RESEARCH (IN) | 2003-10-09 | — | — | WO | disclosed |
| US-6590127-B1 | Formation of alpha-asarone, isoacoramone and 2,4,5-trimethoxycinnamaldehyde in one step process via 2,3-dichloro-5,6-dicyano-1,4-benzoquinone assisted dehydrogenation/oxidation of 2,4,5-trimethoxyphenylpropane | COUNCIL OF SCIENTIFIC & INDUSTRIAL RESEARCH (IN) | 2003-07-08 | — | — | US | disclosed |