Known targets — ChEMBL curated mechanism
GABBR1GABBR2GABRA1GABRA2GABRA3GABRA4GABRA5GABRA6GABRB1GABRB2GABRB3GABRDGABREGABRG1GABRG2GABRG3GABRPGABRQGRIN1GRIN2AGRIN2BGRIN2CGRIN2DGRIN3AGRIN3BHMGCRMMP1MMP13MMP7MMP8PTGS1PTGS2ileSpolrplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO
The experimentally established mechanism targets of .Beta.-Hydroxyisovaleric Acid. 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 | |
|---|---|---|---|---|
| ▸ | HMGCR known ✓ | P04035 | 1/20 | 0.38 |
| ▸ | CA4 | P22748 | 3/20 | 0.46 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.40 |
| ▸ | CHRM1 | P11229 | 1/20 | 0.38 |
| ▸ | TBXA2R | P21731 | 1/20 | 0.38 |
| ▸ | ADRA1A | P35348 | 1/20 | 0.38 |
| ▸ | PIK3CD | O00329 | 1/20 | 0.37 |
| ▸ | FFAR3 | O14843 | 2/20 | 0.33 |
| ▸ | HDAC3 | O15379 | 2/20 | 0.33 |
| ▸ | HDAC1 | Q13547 | 2/20 | 0.33 |
| ▸ | HDAC2 | Q92769 | 2/20 | 0.33 |
| ▸ | HDAC8 | Q9BY41 | 2/20 | 0.33 |
| ▸ | FFAR1 | O14842 | 1/20 | 0.32 |
| ▸ | CPT2 | P23786 | 1/20 | 0.32 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.32 |
| ▸ | TSHR | P16473 | 2/20 | 0.32 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.31 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.31 |
| ▸ | HIF1A | Q16665 | 1/20 | 0.31 |
| ▸ | CA2 | P00918 | 1/20 | 0.31 |
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 | |
|---|---|---|---|---|
| .Beta.-Hydroxyisovaleric Acid SCHEMBL723160 | 0.97 | CA4 (0.48) | CA4ALDH1A1HMGCRCHRM1TBXA2R | |
| .Beta.-Hydroxyisovaleric Acid SCHEMBL5162721 | 0.94 | CA4 (0.46) | CA4ALDH1A1HMGCRCHRM1TBXA2R | |
| .Beta.-Hydroxyisovaleric Acid SCHEMBL10277344 | 0.92 | CA4 (0.48) | CA4ALDH1A1HMGCRCHRM1TBXA2R | |
| .Beta.-Hydroxyisovaleric Acid SCHEMBL5159905 | 0.92 | CA4 (0.48) | CA4ALDH1A1HMGCRCHRM1TBXA2R | |
| .Beta.-Hydroxyisovaleric Acid SCHEMBL10276849 | 0.92 | — | — | |
| .Beta.-Hydroxyisovaleric Acid SCHEMBL1409113 | 0.92 | — | — | |
| .Beta.-Hydroxyisovaleric Acid SCHEMBL32674118 | 0.87 | HMGCR (0.50) | CA4ALDH1A1HMGCRCHRM1TBXA2R | |
| .Beta.-Hydroxyisovaleric Acid SCHEMBL5578340 | 0.82 | PIK3CD (0.42) | CA4HMGCRCHRM1TBXA2RADRA1A | |
| SCHEMBL10887183 | 0.77 | CA4 (0.43) | CA4HMGCRCHRM1TBXA2RADRA1A | |
| SCHEMBL5081009 | 0.76 | CA4 (0.50) | CA4ALDH1A1HMGCRCHRM1TBXA2R |
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 5 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-2442675-A1 | NUTRITIONAL EMULSIONS COMPRISING CALCIUM HMB AND SOLUBLE PROTEIN | Abbott Laboratories (US) | 2012-04-25 | — | — | EP | disclosed |
| US-20110256301-A1 | Nutritional Emulsions Comprising Calcium HMB | ABBOTT LABORATORIES | 2011-10-20 | — | — | US | disclosed |
| US-20110256297-A1 | Nutritional Emulsions Comprising Calcium HMB and Soluble Protein | ABBOTT LABORATORIES | 2011-10-20 | — | — | US | disclosed |
| WO-2011094557-A1 | NUTRITIONAL EMULSIONS COMPRISING CALCIUM HMB | ABBOTT LABORATORIES (US) | 2011-08-04 | — | — | WO | disclosed |
| WO-2011094544-A1 | NUTRITIONAL EMULSIONS COMPRISING CALCIUM HMB AND SOLUBLE PROTEIN | ABBOTT LABORATORIES (US) | 2011-08-04 | — | — | WO | disclosed |