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 | |
|---|---|---|---|---|
| ▸ | NOS1 known ✓ | P29475 | 1/20 | 0.42 |
| ▸ | ESR1 known ✓ | P03372 | 1/20 | 0.41 |
| ▸ | ESR2 known ✓ | Q92731 | 1/20 | 0.41 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.48 |
| ▸ | PARP1 | P09874 | 1/20 | 0.48 |
| ▸ | PBRM1 | Q86U86 | 1/20 | 0.47 |
| ▸ | CES2 | O00748 | 1/20 | 0.47 |
| ▸ | CES1 | P23141 | 1/20 | 0.47 |
| ▸ | KCNN4 | O15554 | 2/20 | 0.44 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.44 |
| ▸ | CASP1 | P29466 | 1/20 | 0.44 |
| ▸ | RECQL | P46063 | 1/20 | 0.44 |
| ▸ | TAAR1 | Q96RJ0 | 1/20 | 0.44 |
| ▸ | NQO2 | P16083 | 1/20 | 0.43 |
| ▸ | NPSR1 | Q6W5P4 | 1/20 | 0.43 |
| ▸ | NOTUM | Q6P988 | 1/20 | 0.42 |
| ▸ | DDX3X | O00571 | 1/20 | 0.42 |
| ▸ | KEAP1 | Q14145 | 1/20 | 0.42 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.42 |
| ▸ | ENPP2 | Q13822 | 1/20 | 0.42 |
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 | |
|---|---|---|---|---|
| Piperazine SCHEMBL27598950 | 0.89 | ALDH1A1 (0.41) | ALDH1A1PARP1PBRM1CES2CES1 | |
| Methacrylic Acid SCHEMBL1735641 | 0.89 | ALDH1A1 (0.43) | ALDH1A1PARP1PBRM1CES2CES1 | |
| Acetic Acid SCHEMBL9478396 | 0.84 | CYP3A4 (0.63) | ALDH1A1PBRM1CYP3A4CASP1RECQL | |
| Acetic Acid SCHEMBL7118199 | 0.84 | CYP3A4 (0.63) | ALDH1A1PBRM1CYP3A4CASP1RECQL | |
| Acetic Acid SCHEMBL11077567 | 0.84 | CYP3A4 (0.63) | ALDH1A1PBRM1CYP3A4CASP1RECQL | |
| SCHEMBL33929 | 0.84 | — | — | |
| SCHEMBL30081430 | 0.84 | — | — | |
| Fluoroacetate SCHEMBL28069547 | 0.84 | PARP1 (0.46) | PARP1PBRM1CES2CES1KCNN4 | |
| Chloroacetic Acid SCHEMBL11859526 | 0.82 | PARP1 (0.44) | PARP1PBRM1CES2CES1KCNN4 | |
| Formaldehyde SCHEMBL28172434 | 0.82 | CYP3A4 (0.52) | ALDH1A1PARP1CES2CES1KCNN4 |
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 |
|---|---|---|---|---|---|---|---|
| WO-2002000649-A9 | SUBSTITUTED QUINAZOLINE DERIVATIVES AND THEIR USE AS INHIBITORS | ASTRAZENECA AB (SE) | 2007-09-20 | — | — | WO | disclosed |
| EP-1299381-A1 | SUBSTITUTED QUINAZOLINE DERIVATIVES AND THEIR USE AS INHIBITORS | AstraZeneca AB (SE) | 2003-04-09 | — | — | EP | disclosed |
| WO-2002000649-A1 | SUBSTITUTED QUINAZOLINE DERIVATIVES AND THEIR USE AS INHIBITORS | ASTRAZENECA AB (SE) | 2002-01-03 | — | — | WO | disclosed |