⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL4453352 | 1.00 | — | — | |
| Hydrochloric Acid SCHEMBL7744168 | 0.69 | — | — | |
| SCHEMBL4456499 | 0.63 | — | — | |
| SCHEMBL1997110 | 0.62 | — | — | |
| SCHEMBL9379580 | 0.55 | — | — | |
| SCHEMBL2349389 | 0.55 | TSHR (0.52) | — | |
| SCHEMBL1546681 | 0.55 | TSHR (0.52) | — | |
| SCHEMBL1546683 | 0.55 | TSHR (0.52) | — | |
| SCHEMBL17796262 | 0.55 | — | — | |
| SCHEMBL3946465 | 0.54 | NPC1 (0.43) | — |
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 |