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 | 0.37 |
| ▸ | GRM5 | P41594 | 1/20 | 0.48 |
| ▸ | PARP1 | P09874 | 10/20 | 0.45 |
| ▸ | HAO1 | Q9UJM8 | 1/20 | 0.43 |
| ▸ | TSHR | P16473 | 2/20 | 0.41 |
| ▸ | MAPT | P10636 | 2/20 | 0.40 |
| ▸ | POLB | P06746 | 1/20 | 0.40 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.40 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.40 |
| ▸ | RECQL | P46063 | 1/20 | 0.40 |
| ▸ | BLM | P54132 | 1/20 | 0.40 |
| ▸ | PMP22 | Q01453 | 1/20 | 0.40 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.40 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.40 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.40 |
| ▸ | PTGES2 | Q9H7Z7 | 1/20 | 0.40 |
| ▸ | PARP15 | Q460N3 | 2/20 | 0.39 |
| ▸ | PARP10 | Q53GL7 | 2/20 | 0.39 |
| ▸ | MAP3K14 | Q99558 | 2/20 | 0.39 |
| ▸ | NNMT | P40261 | 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 | |
|---|---|---|---|---|
| SCHEMBL4630945 | 0.95 | GRM5 (0.51) | GRM5PARP1HAO1TSHRMAPT | |
| SCHEMBL3121665 | 0.84 | GRM5 (0.50) | GRM5PARP1HAO1TSHRPARP15 | |
| SCHEMBL3934628 | 0.84 | HAO1 (0.49) | HAO1MAPTPOLBRECQLBLM | |
| Acetic Acid SCHEMBL4631030 | 0.81 | FFAR1 (0.48) | HAO1L3MBTL1PTGES2ALDH1A1NPSR1 | |
| SCHEMBL24505937 | 0.78 | CYP2D6 (0.40) | HAO1TSHRMAPTCYP3A4CYP2C19 | |
| SCHEMBL16719361 | 0.77 | GRM5 (0.55) | GRM5PARP1TSHRMAPTPOLB | |
| SCHEMBL18946169 | 0.77 | GRM5 (0.55) | GRM5PARP1TSHRMAPTPOLB | |
| Acetic Acid SCHEMBL28255011 | 0.74 | PARP1 (0.63) | PARP1TSHRMAPTPOLBCYP3A4 | |
| SCHEMBL4953884 | 0.74 | HRH3 (0.49) | GRM5HAO1MAPTPTGES2 | |
| SCHEMBL3942786 | 0.74 | ACACB (0.53) | TSHRMAPTPOLBCYP2C19TDP1 |
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 4 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-1919875-A2 | PYRAZOLE DERIVATIVES AND THEIR USE AS PKA AND PKB MODULATORS | Astex Therapeutics Limited (GB) | 2008-05-14 | — | — | EP | claimed |
| WO-2006136829-A2 | PYRAZOLE DERIVATIVES AND THEIR USE AS PKA AND PKB MODULATORS | ASTEX THERAPEUTICS LIMITED (GB) | 2006-12-28 | — | — | WO | claimed |
| EP-1919875-A2 | PYRAZOLE DERIVATIVES AND THEIR USE AS PKA AND PKB MODULATORS | Astex Therapeutics Limited (GB) | 2008-05-14 | — | — | EP | disclosed |
| WO-2006136829-A2 | PYRAZOLE DERIVATIVES AND THEIR USE AS PKA AND PKB MODULATORS | ASTEX THERAPEUTICS LIMITED (GB) | 2006-12-28 | — | — | WO | disclosed |