⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL1138357 | 0.89 | ALDH1A1 (0.31) | — | |
| SCHEMBL5951665 | 0.77 | DPP4 (0.39) | — | |
| SCHEMBL1138361 | 0.76 | — | — | |
| Ethylene Glycol SCHEMBL27657993 | 0.71 | MEN1 (0.34) | — | |
| SCHEMBL1491911 | 0.71 | PCSK9 (0.41) | — | |
| SCHEMBL3665973 | 0.70 | — | — | |
| SCHEMBL11290456 | 0.68 | PTPN1 (0.35) | — | |
| SCHEMBL28354380 | 0.67 | MMP1 (0.33) | — | |
| SCHEMBL14983482 | 0.67 | ALDH1A1 (0.40) | — | |
| SCHEMBL526171 | 0.66 | CES2 (0.39) | — |
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 |
|---|---|---|---|---|---|---|---|
| US-6221637-B1 | IMMUNOMODULATORS FOR TREATING GRAFT REJECTION, OR NEPHRITIS; INHIBITS SIGNAL TRANSDUCTION BY T-CELLS; METHYL 2-(CARBOXYMETHYLSULFINYL)-5,7-DICHLORO-3,8-DIHYDROXY-6-METHYL-9-OXO-9H -XANTHENE-1-CARBOXYLATE, FOR EXAMPLE | TAKEDA CHEMICAL INDUSTRIES, LTD. (JP) | 2001-04-24 | — | — | US | disclosed |
| EP-0795554-A2 | (Oxo-)xanthene derivatives, their preparation and their use as immunomodulators | TAKEDA CHEMICAL INDUSTRIES, LTD. (JP) | 1997-09-17 | — | — | EP | disclosed |