⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL8245756 | 0.80 | CYP1A2 (0.32) | — | |
| SCHEMBL8207512 | 0.79 | SLC6A2 (0.30) | — | |
| SCHEMBL7654377 | 0.74 | ESR1 (0.33) | — | |
| SCHEMBL24620349 | 0.69 | KDM4E (0.31) | — | |
| SCHEMBL22542121 | 0.68 | SLC6A2 (0.43) | — | |
| SCHEMBL1952621 | 0.67 | ADRA2C (0.39) | — | |
| SCHEMBL26408083 | 0.66 | SLC6A2 (0.40) | — | |
| SCHEMBL215981 | 0.65 | NOS3 (0.41) | — | |
| SCHEMBL7060663 | 0.64 | NOS3 (0.37) | — | |
| SCHEMBL4825313 | 0.64 | SLC6A2 (0.42) | — |
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 4 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-6492378-B1 | Substituted isoquinoline derivatives and their use as anticonvulsivants | SMITHKLINE BEECHAM P.L.C. (GB) | 2002-12-10 | — | — | US | disclosed |
| EP-1104404-A1 | SUBSTITUTED ISOQUINOLINE DERIVATIVES AND THEIR USE AS ANTICONVULSANTS | SMITHKLINE BEECHAM PLC (GB) | 2001-06-06 | — | — | EP | disclosed |
| WO-2000009486-A1 | SUBSTITUTED ISOQUINOLINE DERIVATIVES AND THEIR USE AS ANTICONVULSIVANTS | SMITHKLINE BEECHAM P.L.C. (GB) | 2000-02-24 | — | — | WO | disclosed |
| WO-2000007993-A1 | SUBSTITUTED ISOQUINOLEINES AND THEIR USE AS ANTICONVULSIVANTS | SMITHKLINE BEECHAM PLC (GB) | 2000-02-17 | — | — | WO | disclosed |