⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL1870406 | 0.80 | CYP2D6 (0.48) | — | |
| SCHEMBL27796930 | 0.80 | CYP2D6 (0.53) | — | |
| SCHEMBL11770355 | 0.80 | NQO1 (0.47) | — | |
| Hydrochloric Acid SCHEMBL7452738 | 0.78 | CYP2D6 (0.47) | — | |
| Hydrochloric Acid SCHEMBL7452248 | 0.78 | CYP2D6 (0.52) | — | |
| SCHEMBL525095 | 0.78 | CYP2D6 (0.56) | — | |
| SCHEMBL12743776 | 0.76 | CYP2D6 (0.59) | — | |
| SCHEMBL1901790 | 0.74 | — | — | |
| SCHEMBL2538993 | 0.74 | — | — | |
| SCHEMBL664707 | 0.74 | — | — |
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 |
|---|---|---|---|---|---|---|---|
| CN-107624113-A | Tetrahydropyridopyrimidines and tetrahydropyridopyridines as inhibitors of HBsAg (HBV surface antigen) and HBV DNA production for the treatment of hepatitis B virus infection | 豪夫迈·罗氏有限公司 | 2018-01-23 | — | — | CN | disclosed |
| CN-104583208-B | Can be used for treating substituted 3,4-dihydro-2H-pyrido [1,2-a] pyrazine-1,6-derovatives of (especially) Alzheimer | 杨森制药公司 | 2016-09-28 | — | — | CN | disclosed |