Known targets — ChEMBL curated mechanism
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The experimentally established mechanism targets of 1,3-Butanediol. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 12)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | THRB | P10828 | 1/20 | 0.52 |
| ▸ | LMNA | P02545 | 3/20 | 0.47 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.47 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.45 |
| ▸ | TSHR | P16473 | 5/20 | 0.40 |
| ▸ | PSMD14 | O00487 | 2/20 | 0.31 |
| ▸ | PLA2G1B | P04054 | 2/20 | 0.31 |
| ▸ | MMP2 | P08253 | 2/20 | 0.31 |
| ▸ | ATG4B | Q9Y4P1 | 2/20 | 0.31 |
| ▸ | HSP90AA1 | P07900 | 1/20 | 0.31 |
| ▸ | RAD52 | P43351 | 1/20 | 0.31 |
| ▸ | USP2 | O75604 | 1/20 | 0.30 |
Click a target to see other patent compounds predicted against it — the reverse direction, in place.
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 | |
|---|---|---|---|---|
| 1,3-Butanediol SCHEMBL2488678 | 0.95 | THRB (0.58) | THRBLMNAALDH1A1TDP1TSHR | |
| 1,3-Butanediol SCHEMBL11799742 | 0.89 | — | — | |
| 1,3-Butanediol SCHEMBL27701849 | 0.88 | THRB (0.52) | THRBLMNAALDH1A1TDP1TSHR | |
| 1,3-Butanediol SCHEMBL8141722 | 0.87 | THRB (0.50) | THRBLMNAALDH1A1TDP1TSHR | |
| 1,3-Butanediol SCHEMBL27303288 | 0.86 | THRB (0.72) | THRBLMNAALDH1A1TDP1TSHR | |
| 1,3-Butanediol SCHEMBL7066764 | 0.86 | TSHR (0.44) | THRBALDH1A1TDP1TSHR | |
| 1,3-Butanediol SCHEMBL27716978 | 0.85 | THRB (0.55) | THRBLMNAALDH1A1TDP1TSHR | |
| 1,6-Hexanediol SCHEMBL9446135 | 0.85 | THRB (0.48) | THRBLMNAALDH1A1TDP1TSHR | |
| 1,3-Butanediol SCHEMBL27699977 | 0.83 | THRB (0.46) | THRBLMNAALDH1A1TDP1TSHR | |
| 1,3-Butanediol SCHEMBL11215123 | 0.83 | TDP1 (0.67) | THRBLMNAALDH1A1TDP1TSHR |
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 1 patent. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-20040092485-A1 | Ascorbic acid 2-phosphate metal salt with low calcium content | SHOWA DENKO K.K. (JP) | 2004-05-13 | — | — | US | disclosed |