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 | |
|---|---|---|---|---|
| ▸ | BDKRB2 known ✓ | P30411 | 2/20 | 0.35 |
| ▸ | NOS1 known ✓ | P29475 | 2/20 | 0.31 |
| ▸ | NOS2 known ✓ | P35228 | 2/20 | 0.31 |
| ▸ | NOS3 known ✓ | P29474 | 1/20 | 0.30 |
| ▸ | KDM4E | B2RXH2 | 2/20 | 0.36 |
| ▸ | SMN1; SMN2 | Q16637 | 2/20 | 0.36 |
| ▸ | PTPN1 | P18031 | 1/20 | 0.36 |
| ▸ | CDC25B | P30305 | 1/20 | 0.36 |
| ▸ | GSTP1 | P09211 | 1/20 | 0.35 |
| ▸ | ATM | Q13315 | 1/20 | 0.33 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.33 |
| ▸ | CSNK2A1 | P68400 | 2/20 | 0.33 |
| ▸ | CSNK2A2 | P19784 | 1/20 | 0.33 |
| ▸ | CSNK2B | P67870 | 1/20 | 0.33 |
| ▸ | CSNK2A3 | Q8NEV1 | 1/20 | 0.33 |
| ▸ | LOXL2 | Q9Y4K0 | 1/20 | 0.32 |
| ▸ | PRSS1 | P07477 | 1/20 | 0.31 |
| ▸ | PRSS2 | P07478 | 1/20 | 0.31 |
| ▸ | PRSS3 | P35030 | 1/20 | 0.31 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.30 |
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 SCHEMBL2470427 | 0.84 | SMN1; SMN2 (0.38) | KDM4ESMN1; SMN2PTPN1CDC25BGSTP1 | |
| SCHEMBL2472068 | 0.76 | PDPK1 (0.37) | SMN1; SMN2GSTP1ATML3MBTL1CSNK2A1 | |
| SCHEMBL31217571 | 0.74 | KDM4E (0.44) | KDM4EPTPN1CDC25BATM | |
| SCHEMBL31217607 | 0.71 | ALDH1A1 (0.37) | KDM4ESMN1; SMN2PTPN1CDC25BALDH1A1 | |
| SCHEMBL506797 | 0.68 | CA12 (0.36) | KDM4ESMN1; SMN2ATML3MBTL1CSNK2A1 | |
| Acetic Acid SCHEMBL28970009 | 0.65 | CYP3A4 (0.62) | SMN1; SMN2ALDH1A1HPGDHSD17B10MAPK1 | |
| Acetic Acid SCHEMBL5482093 | 0.65 | KDM4E (0.38) | KDM4ESMN1; SMN2L3MBTL1LOXL2PRSS1 | |
| SCHEMBL3537702 | 0.62 | TSHR (0.38) | KDM4ESMN1; SMN2PTPN1CDC25BGSTP1 | |
| SCHEMBL31217605 | 0.62 | ALDH1A1 (0.45) | KDM4ESMN1; SMN2ALDH1A1GLAHPGD | |
| Benzylamine SCHEMBL10635405 | 0.62 | LOXL2 (0.70) | KDM4ESMN1; SMN2LOXL2NOS1NOS2 |
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 |
|---|---|---|---|---|---|---|---|
| EP-1656139-B1 | ARYL DICARBOXAMIDES | MERCK SERONO SA (CH) | 2011-10-05 | — | — | EP | disclosed |