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 14)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | ALDH1A1 | P00352 | 4/20 | 0.55 |
| ▸ | POLB | P06746 | 3/20 | 0.55 |
| ▸ | L3MBTL1 | Q9Y468 | 2/20 | 0.55 |
| ▸ | GAA | P10253 | 1/20 | 0.54 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.52 |
| ▸ | KMT2A | Q03164 | 3/20 | 0.46 |
| ▸ | AADAT | Q8N5Z0 | 1/20 | 0.46 |
| ▸ | SMN1; SMN2 | Q16637 | 2/20 | 0.45 |
| ▸ | PKM | P14618 | 1/20 | 0.45 |
| ▸ | HSD11B1 | P28845 | 1/20 | 0.44 |
| ▸ | LMNA | P02545 | 2/20 | 0.43 |
| ▸ | MEN1 | O00255 | 2/20 | 0.43 |
| ▸ | MAPT | P10636 | 1/20 | 0.43 |
| ▸ | TSHR | P16473 | 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 | |
|---|---|---|---|---|
| Acetic Acid SCHEMBL8860077 | 1.00 | ALDH1A1 (0.55) | ALDH1A1POLBL3MBTL1GAATDP1 | |
| SCHEMBL8554995 | 0.94 | ALDH1A1 (0.56) | ALDH1A1POLBL3MBTL1GAATDP1 | |
| SCHEMBL8554996 | 0.94 | ALDH1A1 (0.56) | ALDH1A1POLBL3MBTL1GAATDP1 | |
| SCHEMBL14866021 | 0.83 | TDP1 (0.58) | ALDH1A1POLBL3MBTL1GAATDP1 | |
| SCHEMBL8555251 | 0.82 | ALDH1A1 (0.44) | ALDH1A1POLBL3MBTL1GAATDP1 | |
| SCHEMBL8552131 | 0.81 | ALDH1A1 (0.56) | ALDH1A1POLBL3MBTL1GAATDP1 | |
| SCHEMBL8552133 | 0.81 | ALDH1A1 (0.56) | ALDH1A1POLBL3MBTL1GAATDP1 | |
| SCHEMBL8860083 | 0.81 | ALDH1A1 (0.51) | ALDH1A1POLBL3MBTL1GAATDP1 | |
| SCHEMBL8860080 | 0.81 | ALDH1A1 (0.51) | ALDH1A1POLBL3MBTL1GAATDP1 | |
| SCHEMBL12646714 | 0.80 | ALDH1A1 (0.55) | ALDH1A1POLBL3MBTL1GAATDP1 |
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 6 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-0738724-B1 | Process for the preparation of an N-terbutylamide derivative | HOFFMANN LA ROCHE (CH) | 1998-11-04 | — | — | EP | disclosed |
| US-5698698-A | Process for preparation of N-tert.butyl-decahydro-2- 2(R)-hydroxy-4-phenyl-3(S)-phthalimidobutyl!-(4aS,8aS)-isoquinoline-3(S)-carboxamide | HOFFMANN-LA ROCHE INC. (US) | 1997-12-16 | — | — | US | disclosed |
| US-5641886-A | Process for preparation of N-tert.butyl-decahydro-2-[2(R)-hydroxy-4-phenyl-3(S)-phthalimidobutyl]-(4AS,8AS)-isoquinoline-3(S)-carboxamide | HOFFMANN-LA ROCHE INC. (US) | 1997-06-24 | — | — | US | disclosed |
| EP-0738724-A2 | Process for the preparation of an N-terbutylamide derivative | F. HOFFMANN-LA ROCHE AG (CH) | 1996-10-23 | — | — | EP | disclosed |
| US-5502210-A | 1H-isoindole-1,3-dione compounds | HOFFMANN-LA ROCHE INC. (US) | 1996-03-26 | — | — | US | disclosed |
| EP-0634410-A1 | Process for the preparation of a N-tert.butylisoquinolin-3-carboxamide derivative and intermediate compounds of these process | F. HOFFMANN-LA ROCHE AG (CH) | 1995-01-18 | — | — | EP | disclosed |