Known targets — ChEMBL curated mechanism
ADRA2AADRA2BADRA2CADRB2AGTR1AVPR1AAVPR1BAVPR2BDKRB2CALCRCHRNA3CHRNB4ESR1ESR2GHSRGNRHRGSC1HSPA8MALT1MC1RMC4RNOS1NOS2NOS3OPRK1OXTRRAMP1RAMP2RAMP3SCN5ASSTR1SSTR2SSTR3SSTR4SSTR5dacAdacBdacCfolPftsImrcAmrcBmrdArplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO
The experimentally established mechanism targets of Acetic 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 | |
|---|---|---|---|---|
| ▸ | OPRK1 known ✓ | P41145 | 1/20 | 0.36 |
| ▸ | CTSK | P43235 | 1/20 | 0.43 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.41 |
| ▸ | EPHX1 | P07099 | 4/20 | 0.41 |
| ▸ | TDP1 | Q9NUW8 | 2/20 | 0.39 |
| ▸ | CA12 | O43570 | 1/20 | 0.39 |
| ▸ | CA1 | P00915 | 1/20 | 0.39 |
| ▸ | CA2 | P00918 | 1/20 | 0.39 |
| ▸ | MMP1 | P03956 | 1/20 | 0.39 |
| ▸ | MMP2 | P08253 | 1/20 | 0.39 |
| ▸ | MMP3 | P08254 | 1/20 | 0.39 |
| ▸ | MMP9 | P14780 | 1/20 | 0.39 |
| ▸ | MMP8 | P22894 | 1/20 | 0.39 |
| ▸ | CA9 | Q16790 | 1/20 | 0.39 |
| ▸ | EPHX2 | P34913 | 1/20 | 0.39 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.37 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.36 |
| ▸ | POLB | P06746 | 1/20 | 0.36 |
| ▸ | FAAH | O00519 | 1/20 | 0.36 |
| ▸ | LIPE | Q05469 | 1/20 | 0.36 |
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 | |
|---|---|---|---|---|
| Acetic Acid SCHEMBL614057 | 1.00 | CTSK (0.43) | CTSKCYP2D6EPHX1TDP1CA12 | |
| Bicarbonate SCHEMBL3253206 | 0.96 | CTSK (0.44) | CTSKCYP2D6EPHX1TDP1CA12 | |
| Bicarbonate SCHEMBL3254172 | 0.96 | CTSK (0.44) | CTSKCYP2D6EPHX1TDP1CA12 | |
| Bicarbonate SCHEMBL3256781 | 0.96 | CTSK (0.44) | CTSKCYP2D6EPHX1TDP1CA12 | |
| SCHEMBL5146684 | 0.96 | CTSK (0.46) | CTSKCYP2D6EPHX1TDP1CA12 | |
| SCHEMBL5146691 | 0.96 | CTSK (0.46) | CTSKCYP2D6EPHX1TDP1CA12 | |
| Bicarbonate SCHEMBL3256745 | 0.90 | CTSK (0.42) | CTSKCYP2D6EPHX1TDP1CA12 | |
| Bicarbonate SCHEMBL3258865 | 0.90 | CTSK (0.42) | CTSKCYP2D6EPHX1TDP1CA12 | |
| Bicarbonate SCHEMBL3248764 | 0.90 | CTSK (0.42) | CTSKCYP2D6EPHX1TDP1CA12 | |
| Acetic Acid SCHEMBL3808908 | 0.89 | CTSK (0.45) | CTSKCYP2D6EPHX1TDP1CA12 |
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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-2250148-A2 | CRYSTALLINE FORM OF CALCIUM-SALTS OF (3S)-AMINOMETHYL-5-METHYL-HEXANOIC ACIDS AND METHODS OF USE | XenoPort, Inc. (US) | 2010-11-17 | — | — | EP | disclosed |
| WO-2009094563-A2 | CRYSTALLINE FORM OF CALCIUM-SALTS OF (3S)-AMINOMETHYL-B-METHYL-HEXANOIC ACIDS AND METHODS OF USE | XENOPORT, INC. (US) | 2009-07-30 | — | — | WO | disclosed |
| WO-2009094577-A2 | MESOPHASIC FORMS OF (3S)-AMINOMETHYL-5-METHYL-HEXANOIC ACID PRODRUGS AND METHODS OF USE | XENOPORT, INC. (US) | 2009-07-30 | — | — | WO | disclosed |