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 15)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | EPHX1 | P07099 | 9/20 | 0.46 |
| ▸ | KDM4E | B2RXH2 | 4/20 | 0.44 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.44 |
| ▸ | NPC1 | O15118 | 2/20 | 0.43 |
| ▸ | RAB9A | P51151 | 2/20 | 0.43 |
| ▸ | SMN1; SMN2 | Q16637 | 2/20 | 0.43 |
| ▸ | MAPT | P10636 | 1/20 | 0.43 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.43 |
| ▸ | EPHX2 | P34913 | 1/20 | 0.43 |
| ▸ | POLB | P06746 | 1/20 | 0.43 |
| ▸ | TAAR1 | Q96RJ0 | 1/20 | 0.42 |
| ▸ | NPSR1 | Q6W5P4 | 1/20 | 0.41 |
| ▸ | LMNA | P02545 | 1/20 | 0.41 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.41 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.41 |
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 | |
|---|---|---|---|---|
| SCHEMBL22790769 | 0.86 | KDM4E (0.48) | EPHX1KDM4EALDH1A1CYP1A2CYP2D6 | |
| SCHEMBL22316957 | 0.86 | KDM4E (0.48) | EPHX1KDM4EALDH1A1CYP1A2CYP2D6 | |
| SCHEMBL24728 | 0.86 | — | — | |
| SCHEMBL1037554 | 0.86 | KDM4E (0.48) | EPHX1KDM4EALDH1A1CYP1A2CYP2D6 | |
| SCHEMBL1485686 | 0.86 | KDM4E (0.48) | EPHX1KDM4EALDH1A1CYP1A2CYP2D6 | |
| SCHEMBL11573949 | 0.86 | KDM4E (0.48) | EPHX1KDM4EALDH1A1CYP1A2CYP2D6 | |
| SCHEMBL22416728 | 0.86 | KDM4E (0.48) | EPHX1KDM4EALDH1A1CYP1A2CYP2D6 | |
| Fluoride SCHEMBL9620604 | 0.84 | KDM4E (0.46) | EPHX1KDM4EALDH1A1CYP1A2CYP2D6 | |
| SCHEMBL17041905 | 0.84 | KDM4E (0.46) | EPHX1KDM4EALDH1A1CYP1A2CYP2D6 | |
| Ammonia Solution, Strong SCHEMBL28857856 | 0.84 | KDM4E (0.46) | EPHX1KDM4EALDH1A1CYP1A2CYP2D6 |
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-2595960-A1 | SALT AND SOLVATES OF A TETRAHYDROISOQUINOLINE DERIVATIVE | Spinifex Pharmaceuticals Pty Ltd (AU) | 2013-05-29 | — | — | EP | disclosed |
| WO-2012010843-A1 | SALT AND SOLVATES OF A TETRAHYDROISOQUINOLINE DERIVATIVE | SPINIFEX PHARMACEUTICALS PTY LTD (AU) | 2012-01-26 | — | — | WO | disclosed |
| US-6361940-B1 | IMMOBILIZATION; GENETIC ENGINEERING | QIAGEN GENOMICS, INC. | 2002-03-26 | — | — | US | disclosed |