⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL3499373 | 0.84 | — | — | |
| SCHEMBL10303950 | 0.76 | — | — | |
| SCHEMBL9419820 | 0.74 | — | — | |
| SCHEMBL10359419 | 0.72 | — | — | |
| SCHEMBL24351771 | 0.70 | — | — | |
| SCHEMBL17764651 | 0.70 | — | — | |
| SCHEMBL1691551 | 0.70 | — | — | |
| SCHEMBL14823795 | 0.70 | — | — | |
| SCHEMBL10986146 | 0.70 | — | — | |
| SCHEMBL3420968 | 0.69 | CYP2C19 (0.33) | — |
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 |
|---|---|---|---|---|---|---|---|
| US-20030224495-A1 | Method for the improved production and isolation of trans-dihydroxycyclohexadiene carboxylic acids and/or derivatives thereof and genetically modified organism suitable therefor | DSM BIOTECH GMBH (DE) | 2003-12-04 | — | — | US | disclosed |