⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL2129150 | 0.79 | TSHR (0.36) | — | |
| SCHEMBL28808913 | 0.79 | ALDH1A1 (0.37) | — | |
| SCHEMBL858078 | 0.77 | — | — | |
| SCHEMBL18867261 | 0.77 | — | — | |
| SCHEMBL6296205 | 0.77 | — | — | |
| SCHEMBL5790913 | 0.74 | SMN1; SMN2 (0.44) | — | |
| SCHEMBL16343058 | 0.74 | SMN1; SMN2 (0.44) | — | |
| SCHEMBL9637853 | 0.74 | — | — | |
| SCHEMBL3923994 | 0.74 | — | — | |
| SCHEMBL7127758 | 0.74 | TSHR (0.47) | — |
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-2004104176-A2 | METHOD FOR THE IDENTIFICATION OF INHIBITORS OF ORNITHINE CARBAMOYLTRANSFERASE, KETOL-ACID REDUCTOISOMERASE, AND FUNGAL PATHOGENICITY-CONFERRING GENE AS ANTIBIOTICS | PARADIGM GENETICS, INC. (US) | 2004-12-02 | — | — | WO | disclosed |
| WO-1997045482-A1 | PREPARATION OF ALKYLTHIOPROPIONIC PENTAERYTHRITOL ESTERS | HAMPSHIRE CHEMICAL CORP. (US) | 1997-12-04 | — | — | WO | disclosed |