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 | |
|---|---|---|---|---|
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.47 |
| ▸ | KDM4E | B2RXH2 | 3/20 | 0.47 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.47 |
| ▸ | MEN1 | O00255 | 1/20 | 0.47 |
| ▸ | LMNA | P02545 | 1/20 | 0.47 |
| ▸ | DDO | Q99489 | 1/20 | 0.47 |
| ▸ | HDAC4 | P56524 | 1/20 | 0.43 |
| ▸ | AGBL2 | Q5U5Z8 | 1/20 | 0.41 |
| ▸ | TAS2R14 | Q9NYV8 | 1/20 | 0.41 |
| ▸ | CYP11B2 | P19099 | 4/20 | 0.39 |
| ▸ | HPGD | P15428 | 1/20 | 0.39 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.39 |
| ▸ | TSHR | P16473 | 1/20 | 0.37 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.37 |
| ▸ | DAO | P14920 | 1/20 | 0.36 |
| ▸ | CFTR | P13569 | 2/20 | 0.36 |
| ▸ | ACACB | O00763 | 1/20 | 0.36 |
| ▸ | MAPT | P10636 | 1/20 | 0.35 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.35 |
| ▸ | PTGS1 | P23219 | 1/20 | 0.35 |
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 | |
|---|---|---|---|---|
| Propionic Acid SCHEMBL28311891 | 0.88 | AGBL2 (0.45) | ALDH1A1KDM4EKMT2AMEN1LMNA | |
| SCHEMBL568548 | 0.87 | TSHR (0.46) | ALDH1A1KDM4EKMT2AMEN1LMNA | |
| SCHEMBL31612247 | 0.87 | TSHR (0.46) | ALDH1A1KDM4EKMT2AMEN1LMNA | |
| Hydrochloric Acid SCHEMBL17559541 | 0.85 | TSHR (0.45) | ALDH1A1KDM4EKMT2AMEN1LMNA | |
| Acetic Acid SCHEMBL28557709 | 0.79 | HCAR2 (0.47) | ALDH1A1KDM4EKMT2AMEN1LMNA | |
| SCHEMBL27976418 | 0.77 | TSHR (0.36) | ALDH1A1KDM4EKMT2AMEN1LMNA | |
| SCHEMBL24534066 | 0.75 | KDM4E (0.36) | ALDH1A1KDM4EKMT2AMEN1LMNA | |
| SCHEMBL15886162 | 0.74 | CES2 (0.45) | KDM4EHDAC4AGBL2TAS2R14CYP11B2 | |
| Acetamide SCHEMBL28112655 | 0.74 | ALDH1A1 (0.47) | ALDH1A1KDM4EKMT2AMEN1LMNA | |
| SCHEMBL31446013 | 0.73 | APP (0.46) | HDAC4AGBL2TAS2R14CYP11B2MAPT |
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 4 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-110382484-A | The new bicyclic compound as ATX inhibitor | 豪夫迈·罗氏有限公司 | 2019-10-25 | — | — | CN | disclosed |
| CN-107922415-A | Novel bicyclic compounds as dual ATX/CA inhibitors | 豪夫迈·罗氏有限公司 | 2018-04-17 | — | — | CN | disclosed |
| CN-107922412-A | Bicyclic compound as ATX inhibitor | 豪夫迈·罗氏有限公司 | 2018-04-17 | — | — | CN | disclosed |
| CN-107108615-A | Toll-like receptor modulating 4, 6-diamino-pyrido [3,2-D ] pyrimidine compounds | 吉利德科学公司 | 2017-08-29 | — | — | CN | disclosed |