⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL18477271 | 0.78 | CA1 (0.44) | — | |
| SCHEMBL20994041 | 0.78 | — | — | |
| SCHEMBL2389927 | 0.77 | HTR1A (0.55) | — | |
| SCHEMBL30773497 | 0.77 | HTR1A (0.55) | — | |
| SCHEMBL3605816 | 0.75 | CXCL8 (0.50) | — | |
| SCHEMBL28887844 | 0.74 | — | — | |
| SCHEMBL6289399 | 0.74 | HTR1A (0.59) | — | |
| SCHEMBL6293091 | 0.74 | HTR1A (0.59) | — | |
| SCHEMBL6289414 | 0.74 | HTR1A (0.59) | — | |
| SCHEMBL6293887 | 0.74 | HTR1A (0.59) | — |
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 |
|---|---|---|---|---|---|---|---|
| EP-3696174-A1 | HETEROCYCLIC MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS | Vertex Pharmaceuticals Incorporated (US) | 2020-08-19 | — | — | EP | disclosed |
| EP-3208272-A1 | HETEROCYCLIC MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS | Vertex Pharmaceuticals Incorporated (US) | 2017-08-23 | — | — | EP | disclosed |