Known targets — ChEMBL curated mechanism
ADRA2AADRA2BADRA2CADRB2AGTR1AVPR1AAVPR1BAVPR2BDKRB2CALCRCHRNA3CHRNB4ESR1ESR2GHSRGNRHRGSC1HSPA8MALT1MC1RMC4RNOS1NOS2NOS3OPRK1OXTRRAMP1RAMP2RAMP3SCN5ASSTR1SSTR2SSTR3SSTR4SSTR5dacAdacBdacCfolPftsImrcAmrcBmrdArplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO
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 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.34 |
| ▸ | ALOX15 | P16050 | 1/20 | 0.34 |
| ▸ | GABRP | O00591 | 2/20 | 0.33 |
| ▸ | GABRD | O14764 | 2/20 | 0.33 |
| ▸ | GABRA1 | P14867 | 2/20 | 0.33 |
| ▸ | GABRB1 | P18505 | 2/20 | 0.33 |
| ▸ | GABRG2 | P18507 | 2/20 | 0.33 |
| ▸ | GABRB3 | P28472 | 2/20 | 0.33 |
| ▸ | GABRA5 | P31644 | 2/20 | 0.33 |
| ▸ | GABRA3 | P34903 | 2/20 | 0.33 |
| ▸ | GABRA2 | P47869 | 2/20 | 0.33 |
| ▸ | GABRB2 | P47870 | 2/20 | 0.33 |
| ▸ | GABRA4 | P48169 | 2/20 | 0.33 |
| ▸ | GABRE | P78334 | 2/20 | 0.33 |
| ▸ | GABRA6 | Q16445 | 2/20 | 0.33 |
| ▸ | GABRG1 | Q8N1C3 | 2/20 | 0.33 |
| ▸ | GABRG3 | Q99928 | 2/20 | 0.33 |
| ▸ | GABRQ | Q9UN88 | 2/20 | 0.33 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.33 |
| ▸ | AKR1B1 | P15121 | 1/20 | 0.33 |
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 SCHEMBL27552678 | 0.91 | TDP1 (0.40) | ALDH1A1ALOX15GABRPGABRDGABRA1 | |
| 1,3-Butanediol SCHEMBL2195943 | 0.91 | TDP1 (0.40) | ALDH1A1ALOX15GABRPGABRDGABRA1 | |
| 1,3-Butanediol SCHEMBL9486917 | 0.91 | TDP1 (0.40) | ALDH1A1ALOX15GABRPGABRDGABRA1 | |
| Acetic Acid SCHEMBL3392029 | 0.87 | ALDH1A1 (0.35) | ALDH1A1TDP1AKR1B1MAPT | |
| Acetic Acid SCHEMBL3389770 | 0.85 | ALDH1A1 (0.38) | ALDH1A1AKR1B1MAPT | |
| 1,3-Butanediol SCHEMBL4324460 | 0.84 | ALDH1A1 (0.35) | ALDH1A1ALOX15GABRPGABRDGABRA1 | |
| Acetic Acid SCHEMBL4950098 | 0.84 | ALOX15 (0.50) | ALDH1A1ALOX15GABRPGABRDGABRA1 | |
| Propylene Glycol SCHEMBL2161012 | 0.83 | TDP1 (0.53) | ALDH1A1TDP1AKR1B1TP53FFAR3 | |
| 1,3-Butanediol SCHEMBL2592254 | 0.83 | TDP1 (0.38) | ALDH1A1ALOX15TDP1AKR1B1 | |
| 1,3-Butanediol SCHEMBL587367 | 0.83 | TDP1 (0.42) | ALDH1A1GABRPGABRDGABRA1GABRB1 |
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 8 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-7985502-B2 | Containing formic ester additive; cycling properties, electrical capacity, storage during charging | UBE INDUSTRIES, LTD. (JP) | 2011-07-26 | — | — | US | claimed |
| EP-1729365-B1 | NON-AQUEOUS ELECTROLYTE SOLUTION AND LITHIUM SECONDARY BATTERY USING THE SAME | UBE INDUSTRIES (JP) | 2010-12-22 | — | — | EP | claimed |
| US-20080241704-A1 | Nonaqueous Electrolyte Solution and Lithium Secondary Battery Using Same | UBE INDUSTRIES, LTD (JP) | 2008-10-02 | — | — | US | claimed |
| EP-1729365-A1 | NONAQUEOUS ELECTROLYTE SOLUTION AND LITHIUM SECONDARY BATTERY USING SAME | Ube Industries, Ltd. (JP) | 2006-12-06 | — | — | EP | claimed |
| US-7985502-B2 | Containing formic ester additive; cycling properties, electrical capacity, storage during charging | UBE INDUSTRIES, LTD. (JP) | 2011-07-26 | — | — | US | disclosed |
| EP-1729365-B1 | NON-AQUEOUS ELECTROLYTE SOLUTION AND LITHIUM SECONDARY BATTERY USING THE SAME | UBE INDUSTRIES (JP) | 2010-12-22 | — | — | EP | disclosed |
| US-20080241704-A1 | Nonaqueous Electrolyte Solution and Lithium Secondary Battery Using Same | UBE INDUSTRIES, LTD (JP) | 2008-10-02 | — | — | US | disclosed |
| EP-1729365-A1 | NONAQUEOUS ELECTROLYTE SOLUTION AND LITHIUM SECONDARY BATTERY USING SAME | Ube Industries, Ltd. (JP) | 2006-12-06 | — | — | EP | disclosed |