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 | 0.39 |
| ▸ | CES2 | O00748 | 3/20 | 0.57 |
| ▸ | HSD17B10 | Q99714 | 2/20 | 0.57 |
| ▸ | GMNN | O75496 | 1/20 | 0.57 |
| ▸ | TP53 | P04637 | 1/20 | 0.57 |
| ▸ | POLB | P06746 | 1/20 | 0.57 |
| ▸ | MAPT | P10636 | 1/20 | 0.57 |
| ▸ | THRB | P10828 | 1/20 | 0.57 |
| ▸ | CYP2C9 | P11712 | 1/20 | 0.57 |
| ▸ | BLM | P54132 | 1/20 | 0.57 |
| ▸ | CES1 | P23141 | 5/20 | 0.46 |
| ▸ | FAAH | O00519 | 4/20 | 0.46 |
| ▸ | PLA2G6 | O60733 | 1/20 | 0.46 |
| ▸ | AKR1B1 | P15121 | 1/20 | 0.41 |
| ▸ | CA2 | P00918 | 1/20 | 0.41 |
| ▸ | TSHR | P16473 | 5/20 | 0.40 |
| ▸ | PPARG | P37231 | 6/20 | 0.39 |
| ▸ | PPARD | Q03181 | 6/20 | 0.39 |
| ▸ | PPARA | Q07869 | 6/20 | 0.39 |
| ▸ | HDAC11 | Q96DB2 | 5/20 | 0.39 |
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 | |
|---|---|---|---|---|
| SCHEMBL7042557 | 0.88 | — | — | |
| Acetic Acid SCHEMBL23070474 | 0.86 | CES2 (0.68) | CES2HSD17B10GMNNTP53POLB | |
| SCHEMBL9767894 | 0.85 | CES2 (0.54) | CES2HSD17B10GMNNTP53POLB | |
| SCHEMBL8308958 | 0.85 | — | — | |
| SCHEMBL26982673 | 0.85 | CES2 (0.54) | CES2HSD17B10GMNNTP53POLB | |
| SCHEMBL6722226 | 0.80 | — | — | |
| Hexane SCHEMBL4001903 | 0.77 | AKR1B1 (0.55) | CES2HSD17B10CES1AKR1B1TSHR | |
| Hexane SCHEMBL6982515 | 0.77 | AKR1B1 (0.61) | CES2HSD17B10CES1AKR1B1TSHR | |
| Hexane SCHEMBL6562722 | 0.77 | AKR1B1 (0.61) | CES2HSD17B10CES1AKR1B1TSHR | |
| Hexane SCHEMBL10688418 | 0.77 | AKR1B1 (0.61) | CES2HSD17B10CES1AKR1B1TSHR |
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 1 patent. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-6730805-B2 | LABELLED DEUTERATED 13C ARYLTHIO ALKANOL ESTER | THE REGENTS OF THE UNIVERSITY OF CALIFORNIA | 2004-05-04 | — | — | US | claimed |