⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL15636111 | 1.00 | — | — | |
| SCHEMBL849765 | 1.00 | — | — | |
| SCHEMBL28880989 | 0.97 | CYP2D6 (0.40) | — | |
| Phosphoric Acid SCHEMBL28881934 | 0.90 | CYP1A2 (0.36) | — | |
| SCHEMBL3059067 | 0.79 | — | — | |
| SCHEMBL1237678 | 0.79 | — | — | |
| SCHEMBL11971581 | 0.78 | TP53 (0.36) | — | |
| SCHEMBL8168353 | 0.77 | CYP1A2 (0.41) | — | |
| SCHEMBL22009188 | 0.77 | CYP1A2 (0.41) | — | |
| SCHEMBL442850 | 0.77 | — | — |
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-2005086611-A2 | METHODS OF PRECISE MOLECULAR-LEVEL DETERMINATION OF LIGAND-RECEPTOR INTERACTIONS AND DESIGNING SELECTIVE DRUG COMPOUNDS BASED ON SAID INTERACTIONS | NEURION PHARMACEUTICALS, INC. (US) | 2005-09-22 | — | — | WO | disclosed |
| US-20050009103-A1 | Methods of precise molecular-level determination of ligand-receptor interactions and designing selective drug compounds based on said interactions | NEURION PHARMACEUTICALS (US) | 2005-01-13 | — | — | US | disclosed |