⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL7137216 | 0.84 | CA12 (0.32) | — | |
| SCHEMBL7516468 | 0.81 | — | — | |
| SCHEMBL5160584 | 0.81 | — | — | |
| SCHEMBL4450631 | 0.79 | — | — | |
| SCHEMBL3960477 | 0.79 | KMT2A (0.35) | — | |
| SCHEMBL2572905 | 0.78 | MEN1 (0.31) | — | |
| SCHEMBL234113 | 0.78 | — | — | |
| SCHEMBL7139940 | 0.76 | L3MBTL1 (0.33) | — | |
| SCHEMBL352210 | 0.76 | — | — | |
| SCHEMBL18550681 | 0.76 | GSK3B (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 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-8293899-B2 | Ketone transfer hydrogenation of stereoisomerically enriched 3-heteroaryl-3-oxocarboxylic esters by reducing 3-heteroaryl-3-hydroxycarboxylic esters in the presence of a ruthenium-containing catalyst, an amine and formic acid and/or formates | LANXESS DEUTSCHLAND GMBH (DE) | 2012-10-23 | — | — | US | disclosed |
| US-20030225274-A1 | Process for reducing 3-heteroaryl-3-oxopropionic acid derivatives | LANXESS DEUTSCHLAND GMBH (DE) | 2003-12-04 | — | — | US | disclosed |