⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL4933440 | 0.79 | CYP11B2 (0.59) | — | |
| SCHEMBL1898942 | 0.79 | CYP11B2 (0.59) | — | |
| SCHEMBL3207869 | 0.78 | — | — | |
| SCHEMBL10417578 | 0.76 | MAPT (0.51) | — | |
| SCHEMBL10544323 | 0.76 | LMNA (0.62) | — | |
| Nicotinaldehyde SCHEMBL6403706 | 0.76 | ALDH1A1 (0.54) | — | |
| SCHEMBL4029279 | 0.75 | ALDH1A1 (0.48) | — | |
| SCHEMBL355199 | 0.75 | MAPT (0.55) | — | |
| SCHEMBL7768651 | 0.75 | — | — | |
| Nicotinaldehyde SCHEMBL29364000 | 0.75 | — | — |
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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-9024022-B2 | Substrates of O6-alkylguanine-DNA alkyltransferase and mutants thereof | CIS BIO INTERNATIONAL (FR) | 2015-05-05 | — | — | US | disclosed |
| EP-2331510-B1 | SUBSTRATES OF O6-ALKYLGUANINE-DNA ALKYLTRANSFERASE (AGT) AND THEIR USE IN METHOD OF LABELLING | ION BEAM APPLIC SA (BE) | 2013-11-06 | — | — | EP | disclosed |
| US-20110236952-A1 | NOVEL SUBSTRATES OF O6-ALKYLGUANINE-DNA ALKYLTRANSFERASE AND MUTANTS THEREOF | CIS BIO INTERNATIONAL (FR) | 2011-09-29 | — | — | US | disclosed |