Known targets — ChEMBL curated mechanism
ADRA2AADRA2BADRA2CADRB2AGTR1AVPR1AAVPR1BAVPR2BDKRB2CALCRCHRNA3CHRNB4ESR1ESR2GHSRGNRHRGSC1HSPA8MALT1MC1RMC4RNOS1NOS2NOS3OPRK1OXTRRAMP1RAMP2RAMP3SCN5ASSTR1SSTR2SSTR3SSTR4SSTR5dacAdacBdacCfolPftsImrcAmrcBmrdArplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO
The experimentally established mechanism targets of Acetic Acid Butyl Ester. 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 | |
|---|---|---|---|---|
| ▸ | CHRNB4 known ✓ | P30926 | 1/20 | 0.39 |
| ▸ | CHRNA3 known ✓ | P32297 | 1/20 | 0.39 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.75 |
| ▸ | TSHR | P16473 | 5/20 | 0.59 |
| ▸ | ATM | Q13315 | 1/20 | 0.47 |
| ▸ | LMNA | P02545 | 1/20 | 0.46 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.46 |
| ▸ | HCAR2 | Q8TDS4 | 3/20 | 0.46 |
| ▸ | HPGD | P15428 | 1/20 | 0.44 |
| ▸ | NAAA | Q02083 | 1/20 | 0.41 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.40 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.40 |
| ▸ | CES2 | O00748 | 1/20 | 0.39 |
| ▸ | PGR | P06401 | 1/20 | 0.39 |
| ▸ | CHRM2 | P08172 | 1/20 | 0.39 |
| ▸ | CHRM4 | P08173 | 1/20 | 0.39 |
| ▸ | HTR1A | P08908 | 1/20 | 0.39 |
| ▸ | CHRM5 | P08912 | 1/20 | 0.39 |
| ▸ | CHRM1 | P11229 | 1/20 | 0.39 |
| ▸ | CHRNB2 | P17787 | 1/20 | 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 | |
|---|---|---|---|---|
| Acetic Acid Butyl Ester SCHEMBL37244 | 0.96 | ALDH1A1 (0.82) | ALDH1A1TSHRATMLMNAHSD17B10 | |
| Acetic Acid Butyl Ester SCHEMBL28047389 | 0.92 | ALDH1A1 (0.75) | ALDH1A1TSHRATMLMNAHSD17B10 | |
| Acetic Acid Butyl Ester SCHEMBL29055253 | 0.91 | ALDH1A1 (0.90) | ALDH1A1TSHRATMLMNAHSD17B10 | |
| Acetic Acid Butyl Ester SCHEMBL29112143 | 0.91 | ALDH1A1 (0.90) | ALDH1A1TSHRATMLMNAHSD17B10 | |
| Acetic Acid Butyl Ester SCHEMBL28843487 | 0.91 | ALDH1A1 (0.90) | ALDH1A1TSHRATMLMNAHSD17B10 | |
| Acetic Acid Butyl Ester SCHEMBL232628 | 0.91 | ALDH1A1 (0.90) | ALDH1A1TSHRATMLMNAHSD17B10 | |
| Acetic Acid Butyl Ester SCHEMBL21930789 | 0.90 | ALDH1A1 (0.72) | ALDH1A1TSHRATMLMNAHSD17B10 | |
| Acetic Acid Butyl Ester SCHEMBL23847 | 0.90 | ALDH1A1 (0.72) | ALDH1A1TSHRATMLMNAHSD17B10 | |
| Acetic Acid Butyl Ester SCHEMBL598804 | 0.89 | ALDH1A1 (0.78) | ALDH1A1TSHRATMLMNAHSD17B10 | |
| Acetic Acid Butyl Ester SCHEMBL28021488 | 0.89 | ALDH1A1 (0.78) | ALDH1A1TSHRATMLMNAHSD17B10 |
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 |
|---|---|---|---|---|---|---|---|
| WO-2001018603-A2 | POLYMER FOR CHEMICALLY AMPLIFIED RESIST AND A RESIST COMPOSITION USING THE SAME | DONGJIN SEMICHEM CO., LTD. (KR) | 2001-03-15 | — | — | WO | disclosed |