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 | |
|---|---|---|---|---|
| ▸ | ESR1 known ✓ | P03372 | 1/20 | 0.43 |
| ▸ | ESR2 known ✓ | Q92731 | 1/20 | 0.43 |
| ▸ | MAPT | P10636 | 6/20 | 0.65 |
| ▸ | GAA | P10253 | 3/20 | 0.65 |
| ▸ | PPARG | P37231 | 1/20 | 0.52 |
| ▸ | ALDH1A1 | P00352 | 5/20 | 0.52 |
| ▸ | LMNA | P02545 | 4/20 | 0.51 |
| ▸ | HTT | P42858 | 3/20 | 0.51 |
| ▸ | SMN1; SMN2 | Q16637 | 2/20 | 0.51 |
| ▸ | NPSR1 | Q6W5P4 | 1/20 | 0.51 |
| ▸ | CA1 | P00915 | 2/20 | 0.46 |
| ▸ | CA2 | P00918 | 2/20 | 0.46 |
| ▸ | CA12 | O43570 | 1/20 | 0.46 |
| ▸ | CA7 | P43166 | 1/20 | 0.46 |
| ▸ | CA9 | Q16790 | 1/20 | 0.46 |
| ▸ | CA14 | Q9ULX7 | 1/20 | 0.46 |
| ▸ | MAOA | P21397 | 1/20 | 0.46 |
| ▸ | KDM4E | B2RXH2 | 4/20 | 0.45 |
| ▸ | POLB | P06746 | 3/20 | 0.45 |
| ▸ | KMT2A | Q03164 | 3/20 | 0.45 |
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 | |
|---|---|---|---|---|
| SCHEMBL2024967 | 0.91 | MAPT (0.60) | MAPTGAAPPARGALDH1A1LMNA | |
| SCHEMBL31116643 | 0.91 | MAPT (0.60) | MAPTGAAPPARGALDH1A1LMNA | |
| SCHEMBL2023989 | 0.82 | MAPT (0.67) | MAPTGAAPPARGALDH1A1LMNA | |
| SCHEMBL11077979 | 0.82 | MAPT (0.63) | MAPTGAAPPARGALDH1A1LMNA | |
| Acetic Acid SCHEMBL9812658 | 0.81 | ESR1 (0.54) | MAPTGAALMNAHTTSMN1; SMN2 | |
| SCHEMBL2024527 | 0.80 | MAPT (0.61) | MAPTGAAPPARGALDH1A1LMNA | |
| SCHEMBL2027463 | 0.79 | MAPT (0.55) | MAPTGAAPPARGALDH1A1LMNA | |
| SCHEMBL2023141 | 0.78 | MAPT (0.54) | MAPTGAAPPARGALDH1A1LMNA | |
| SCHEMBL28545151 | 0.78 | MAPT (0.54) | MAPTGAAALDH1A1LMNAHTT | |
| SCHEMBL1193308 | 0.78 | KMT2A (0.52) | MAPTGAAALDH1A1LMNAHTT |
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 |
|---|---|---|---|---|---|---|---|
| CN-112645809-B | Novel coronavirus 3CL protease inhibitor based on menadione structure | 上海交通大学 | 2022-04-26 | — | — | CN | disclosed |
| CN-112645809-A | Novel coronavirus 3CL protease inhibitor based on menadione structure | 上海交通大学 | 2021-04-13 | — | — | CN | disclosed |