⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL5656526 | 0.83 | CYP19A1 (0.45) | — | |
| SCHEMBL13872397 | 0.82 | CYP19A1 (0.42) | — | |
| SCHEMBL9285404 | 0.82 | — | — | |
| SCHEMBL6602837 | 0.82 | — | — | |
| Ammonia Solution, Strong SCHEMBL28483640 | 0.80 | CYP19A1 (0.41) | — | |
| SCHEMBL16264803 | 0.79 | CYP19A1 (0.51) | — | |
| SCHEMBL1753748 | 0.78 | CYP19A1 (0.61) | — | |
| SCHEMBL1345747 | 0.78 | — | — | |
| SCHEMBL15509215 | 0.78 | — | — | |
| SCHEMBL11969296 | 0.78 | — | — |
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 8 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-9018175-B2 | 3,4,4a,10b-Tetrahydro-1H-thiopyrano-[44,3-c] isoquinoline derivatives | TAKEDA GMBH (DE) | 2015-04-28 | — | — | US | disclosed |
| EP-2813509-A1 | 3,4,4a,10b-tetrahydro-1h-thiopyrano-[4,3-c]isoquinoline derivatives | Takeda GmbH (DE) | 2014-12-17 | — | — | EP | disclosed |
| CN-102652136-B | 3,4,4a,10b-tetrahydro-1h-thiopyrano-[4, 3-c] isoquinoline derivatives | TAKEDA GMBH | 2014-11-26 | — | — | CN | disclosed |
| EP-2513119-B1 | 3,4,4A,10B-TETRAHYDRO-1H-THIOPYRANO-[4,3-C]ISOQUINOLINE DERIVATIVES | TAKEDA GMBH (DE) | 2014-06-25 | — | — | EP | disclosed |
| US-20120289474-A1 | 3,4,4A,10B-TETRAHYDRO-1H-THIOPYRANO-[4,3-c] ISOQUINOLINE DERIVATIVES | NYCOMED GMBH (DE) | 2012-11-15 | — | — | US | disclosed |
| EP-2513119-A1 | 3,4,4A,10B-TETRAHYDRO-1H-THIOPYRANO-[4, 3-c]ISOQUINOLINE DERIVATIVES | Nycomed GmbH (DE) | 2012-10-24 | — | — | EP | disclosed |
| CN-102652136-A | 3,4,4a,10b-tetrahydro-1h-thiopyrano-[4, 3-c] isoquinoline derivatives | NYCOMED GMBH | 2012-08-29 | — | — | CN | disclosed |
| WO-2011073231-A1 | 3,4,4A,10B-TETRAHYDRO-1H-THIOPYRANO-[4, 3-c] ISOQUINOLINE DERIVATIVES | NYCOMED GMBH (DE) | 2011-06-23 | — | — | WO | disclosed |