⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL1683579 | 0.82 | — | — | |
| Bromide SCHEMBL2356620 | 0.80 | CYP2C19 (0.31) | — | |
| SCHEMBL16130831 | 0.75 | — | — | |
| Hydrochloric Acid SCHEMBL31443008 | 0.72 | CA1 (0.32) | — | |
| SCHEMBL9108686 | 0.71 | MAPK1 (0.36) | — | |
| SCHEMBL349894 | 0.67 | ALDH1A1 (0.35) | — | |
| SCHEMBL22135577 | 0.67 | — | — | |
| SCHEMBL12269445 | 0.67 | ALDH1A1 (0.32) | — | |
| SCHEMBL22135579 | 0.65 | MAPK1 (0.37) | — | |
| SCHEMBL14980830 | 0.65 | — | — |
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-5417959-A | Functionalized aza-crytand ligands for diagnostic imaging applications | MALLINCKRODT MEDICAL, INC. (US) | 1995-05-23 | — | — | US | disclosed |
| WO-1995010217-A2 | FUNCTIONALIZED AZA-CRYPTAND LIGANDS FOR IMAGING APPLICATIONS | MALLINCKRODT MEDICAL, INC. (US) | 1995-04-20 | — | — | WO | disclosed |