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 14)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | SIGMAR1 | Q99720 | 1/20 | 0.48 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.44 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.41 |
| ▸ | HPGD | P15428 | 1/20 | 0.41 |
| ▸ | CHRM2 | P08172 | 1/20 | 0.40 |
| ▸ | CHRM1 | P11229 | 1/20 | 0.40 |
| ▸ | CHRM3 | P20309 | 1/20 | 0.40 |
| ▸ | METAP1 | P53582 | 1/20 | 0.40 |
| ▸ | ALOX5 | P09917 | 1/20 | 0.39 |
| ▸ | EPHX1 | P07099 | 1/20 | 0.39 |
| ▸ | GRM2 | Q14416 | 1/20 | 0.39 |
| ▸ | GRM3 | Q14832 | 1/20 | 0.39 |
| ▸ | HSD11B1 | P28845 | 1/20 | 0.39 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.37 |
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 | |
|---|---|---|---|---|
| Bicarbonate SCHEMBL9362981 | 0.91 | SIGMAR1 (0.52) | SIGMAR1CYP2D6CYP1A2HPGDCHRM2 | |
| SCHEMBL19176347 | 0.83 | SIGMAR1 (0.64) | SIGMAR1CYP1A2METAP1EPHX1 | |
| SCHEMBL932131 | 0.83 | SIGMAR1 (0.64) | SIGMAR1CYP1A2METAP1EPHX1 | |
| SCHEMBL13683226 | 0.83 | SIGMAR1 (0.64) | SIGMAR1CYP1A2METAP1EPHX1 | |
| SCHEMBL79025 | 0.83 | — | — | |
| SCHEMBL19350960 | 0.83 | SIGMAR1 (0.64) | SIGMAR1CYP1A2METAP1EPHX1 | |
| SCHEMBL11573952 | 0.83 | SIGMAR1 (0.64) | SIGMAR1CYP1A2METAP1EPHX1 | |
| SCHEMBL22334552 | 0.83 | SIGMAR1 (0.64) | SIGMAR1CYP1A2METAP1EPHX1 | |
| SCHEMBL20491433 | 0.83 | SIGMAR1 (0.64) | SIGMAR1CYP1A2METAP1EPHX1 | |
| SCHEMBL18653639 | 0.83 | SIGMAR1 (0.64) | SIGMAR1CYP1A2METAP1EPHX1 |
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 2 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 |