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 | |
|---|---|---|---|---|
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.72 |
| ▸ | TSHR | P16473 | 7/20 | 0.57 |
| ▸ | ATM | Q13315 | 1/20 | 0.45 |
| ▸ | HCAR2 | Q8TDS4 | 2/20 | 0.44 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.44 |
| ▸ | CES2 | O00748 | 1/20 | 0.42 |
| ▸ | HPGD | P15428 | 1/20 | 0.42 |
| ▸ | RARB | P10826 | 1/20 | 0.41 |
| ▸ | MEN1 | O00255 | 1/20 | 0.41 |
| ▸ | THRB | P10828 | 1/20 | 0.41 |
| ▸ | HTT | P42858 | 1/20 | 0.41 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.41 |
| ▸ | MAPT | P10636 | 1/20 | 0.41 |
| ▸ | NAAA | Q02083 | 1/20 | 0.39 |
| ▸ | DGKA | P23743 | 1/20 | 0.39 |
| ▸ | LMNA | P02545 | 1/20 | 0.39 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.39 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.39 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.39 |
| ▸ | ACHE | P22303 | 1/20 | 0.38 |
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 SCHEMBL20340243 | 0.98 | ALDH1A1 (0.68) | ALDH1A1TSHRATMHCAR2CYP3A4 | |
| Acetic Acid SCHEMBL2150763 | 0.98 | ALDH1A1 (0.68) | ALDH1A1TSHRATMHCAR2CYP3A4 | |
| Acetic Acid SCHEMBL22394365 | 0.98 | ALDH1A1 (0.68) | ALDH1A1TSHRATMHCAR2CYP3A4 | |
| Acetic Acid Butyl Ester SCHEMBL10478840 | 0.96 | ALDH1A1 (0.78) | ALDH1A1TSHRATMHCAR2CYP3A4 | |
| SCHEMBL2702326 | 0.94 | ALDH1A1 (0.74) | ALDH1A1TSHRATMCYP3A4CES2 | |
| SCHEMBL22372 | 0.94 | ALDH1A1 (0.74) | ALDH1A1TSHRATMCYP3A4CES2 | |
| SCHEMBL8125550 | 0.94 | ALDH1A1 (0.74) | ALDH1A1TSHRATMCYP3A4CES2 | |
| SCHEMBL13523596 | 0.94 | ALDH1A1 (0.74) | ALDH1A1TSHRATMCYP3A4CES2 | |
| SCHEMBL48354 | 0.94 | ALDH1A1 (0.74) | ALDH1A1TSHRATMCYP3A4CES2 | |
| SCHEMBL275015 | 0.94 | ALDH1A1 (0.74) | ALDH1A1TSHRATMCYP3A4CES2 |
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 |
|---|---|---|---|---|---|---|---|
| US-6740726-B2 | FOR PRODUCING CROSSLINKED POLYURETHANES FROM REACTION MIXTURES WITH LOW SOLVENT CONTENT AND FOR PRODUCING COATING FORMULATIONS OR ADHESIVES | BASF AKTIENGESELLSCHAFT (DE) | 2004-05-25 | — | — | US | disclosed |
| US-20030023114-A1 | Polyisocyanates as coating components for coating means rich in solids | BASF AKTIENGESELLSCHAFT (DE) | 2003-01-30 | — | — | US | disclosed |
Patent text — is the patent's own abstract consistent with the prediction?
For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.
| Patent | Title | Text reads most about | Predicted target · text-rank |
|---|---|---|---|
| US-20030023114-A1 | Polyisocyanates as coating components for coating means rich in solids | PAG1, PHOSPHO1, SRM | ALDH1A1 2088/4885TSHR 4093/4885ATM 4059/4885 |
“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.