⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL9309752 | 1.00 | — | — | |
| SCHEMBL9309195 | 0.79 | — | — | |
| SCHEMBL9309202 | 0.79 | — | — | |
| SCHEMBL4838365 | 0.77 | THRB (0.38) | — | |
| SCHEMBL9308187 | 0.77 | THRB (0.31) | — | |
| SCHEMBL9308076 | 0.77 | THRB (0.31) | — | |
| SCHEMBL9308078 | 0.77 | THRB (0.31) | — | |
| SCHEMBL9306987 | 0.76 | — | — | |
| SCHEMBL9306998 | 0.76 | — | — | |
| SCHEMBL9308758 | 0.76 | — | — |
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-5318989-A | Antitumor and -carcinogenic agents; antibiotics; aglycones of esperamycins and calichemicins and having the same mechanism of bioactivity | BRISTOL-MYERS SQUIBB COMPANY (US) | 1994-06-07 | — | — | US | disclosed |
| EP-0538898-A2 | Cytotoxic bicyclo (7.3.1)-tridec-4-ene-2,6-diyne compounds and process for the preparation thereof | Bristol-Myers Squibb Company (US) | 1993-04-28 | — | — | EP | disclosed |
| US-5198560-A | Antitumor agents based on esperamicin antibiotics | BRISTOL-MYERS SQUIBB COMPANY (US) | 1993-03-30 | — | — | US | disclosed |