Known targets — ChEMBL curated mechanism
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 9)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | CA5A | P35218 | 1/20 | 0.40 |
| ▸ | CA5B | Q9Y2D0 | 1/20 | 0.40 |
| ▸ | TDP1 | Q9NUW8 | 2/20 | 0.36 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.36 |
| ▸ | THRB | P10828 | 1/20 | 0.32 |
| ▸ | TSHR | P16473 | 2/20 | 0.32 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.30 |
| ▸ | ATM | Q13315 | 1/20 | 0.30 |
| ▸ | LMNA | P02545 | 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 | |
|---|---|---|---|---|
| 3-Methylbutanol SCHEMBL28618816 | 0.82 | CA5A (0.42) | CA5ACA5BTDP1ALDH1A1TSHR | |
| Propylene Glycol SCHEMBL962369 | 0.81 | — | — | |
| Propylene Glycol SCHEMBL259009 | 0.81 | TDP1 (0.59) | CA5ACA5BTDP1ALDH1A1TSHR | |
| Propylene Glycol SCHEMBL7262024 | 0.81 | TDP1 (0.59) | CA5ACA5BTDP1ALDH1A1TSHR | |
| Propylene Glycol SCHEMBL44181 | 0.81 | TDP1 (0.59) | CA5ACA5BTDP1ALDH1A1TSHR | |
| 1,3-Butanediol SCHEMBL3427715 | 0.81 | TDP1 (0.53) | TDP1ALDH1A1THRBTSHRMAPK1 | |
| 1,3-Butanediol SCHEMBL8176 | 0.81 | — | — | |
| 1,3-Butanediol SCHEMBL227565 | 0.81 | — | — | |
| 1,3-Butanediol SCHEMBL222874 | 0.81 | — | — | |
| Nitric Acid SCHEMBL8582389 | 0.78 | ALDH1A1 (0.40) | CA5ACA5BTDP1ALDH1A1TSHR |
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 9 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-4507161-A | OXYGEN RELEASING SALT, EMULSIFIERS | ICI AUSTRALIA LIMITED (AU) | 1985-03-26 | — | — | US | claimed |
| US-20240410055-A1 | METHOD AND FORMULATION FOR PREPARING OPTICAL METAL OXIDE LAYERS | MERCK PATENT GMBH (DE) | 2024-12-12 | — | — | US | disclosed |
| CN-118076767-A | Method and formulation for producing an optical metal oxide layer | 默克专利有限公司 | 2024-05-24 | — | — | CN | disclosed |
| EP-0904531-B1 | METHOD OF EXPLOSIVES DETECTION | SECR DEFENCE (GB) | 2002-09-25 | — | — | EP | disclosed |
| US-6245576-B1 | ANALYZING SAMPLES FOR ENERGETIC MATERIALS; BY HEATING SAMPLES IN CHAMBER UNDER PRESSURE AND DETECTING CHEMILUMINESCENT EMISSION | THE SECRETARY OF STATE FOR DEFENCE IN HER BRITTANIC MAJESTY'S GOVERNMENT OF THE UNITED KINGDOM OF GREAT BRITAIN AND NORTHERN IRELAND OF DEFENCE EVALUATION RESEARCH AGENCY (GB) | 2001-06-12 | — | — | US | disclosed |
| EP-0904531-A1 | METHOD OF EXPLOSIVES DETECTION | THE SECRETARY OF STATE FOR DEFENCE (GB) | 1999-03-31 | — | — | EP | disclosed |
| US-5737709-A | High pressure washout of explosives agents | EAGLE INDUSTRIES UNLIMITED, INC. | 1998-04-07 | — | — | US | disclosed |
| WO-1997047958-A1 | METHOD OF EXPLOSIVES DETECTION | THE SECRETARY OF STATE FOR DEFENCE (GB) | 1997-12-18 | — | — | WO | disclosed |
| US-4507161-A | OXYGEN RELEASING SALT, EMULSIFIERS | ICI AUSTRALIA LIMITED (AU) | 1985-03-26 | — | — | US | disclosed |