Known targets — ChEMBL curated mechanism
ABL1BMXBRAFBTKCHRNA4CHRNB2CSNK1EEGFRERBB2F10FLT1FLT3FLT4IGF1RINSRITKJAK3KDRKITOPRM1PARP1PARP2PDGFRBPIK3CDRAF1RETSLC18A2TECTXKdacAdacBdacCftsImrcAmrcBmrdArplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO
The experimentally established mechanism targets of None. 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 | |
|---|---|---|---|---|
| ▸ | CYP2D6 | P10635 | 3/20 | 0.42 |
| ▸ | ALDH1A1 | P00352 | 7/20 | 0.37 |
| ▸ | MAPT | P10636 | 3/20 | 0.37 |
| ▸ | TDP1 | Q9NUW8 | 3/20 | 0.37 |
| ▸ | HTT | P42858 | 2/20 | 0.37 |
| ▸ | KDM4E | B2RXH2 | 2/20 | 0.37 |
| ▸ | LMNA | P02545 | 2/20 | 0.37 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.37 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.37 |
| ▸ | CYP3A4 | P08684 | 2/20 | 0.36 |
| ▸ | ACHE | P22303 | 1/20 | 0.36 |
| ▸ | TSHR | P16473 | 1/20 | 0.36 |
| ▸ | HTR6 | P50406 | 1/20 | 0.36 |
| ▸ | NPC1 | O15118 | 2/20 | 0.36 |
| ▸ | RAB9A | P51151 | 2/20 | 0.36 |
| ▸ | POLB | P06746 | 1/20 | 0.36 |
| ▸ | PKM | P14618 | 1/20 | 0.36 |
| ▸ | PRSS1 | P07477 | 1/20 | 0.35 |
| ▸ | ACR | P10323 | 1/20 | 0.35 |
| ▸ | CYP2C19 | P33261 | 2/20 | 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 | |
|---|---|---|---|---|
| SCHEMBL15129787 | 1.00 | CYP2D6 (0.42) | CYP2D6ALDH1A1MAPTTDP1HTT | |
| SCHEMBL5217383 | 1.00 | CYP2D6 (0.42) | CYP2D6ALDH1A1MAPTTDP1HTT | |
| SCHEMBL2014747 | 0.81 | CYP2D6 (0.47) | CYP2D6ALDH1A1MAPTTDP1HTT | |
| SCHEMBL5734726 | 0.81 | CYP2D6 (0.47) | CYP2D6ALDH1A1MAPTTDP1HTT | |
| SCHEMBL512305 | 0.81 | CYP2D6 (0.47) | CYP2D6ALDH1A1MAPTTDP1HTT | |
| SCHEMBL31504480 | 0.77 | CYP2D6 (0.49) | CYP2D6ALDH1A1MAPTTDP1HTT | |
| SCHEMBL3896360 | 0.77 | CYP2D6 (0.39) | CYP2D6ALDH1A1MAPTTDP1HTT | |
| SCHEMBL1026108 | 0.77 | CYP2D6 (0.39) | CYP2D6ALDH1A1MAPTTDP1HTT | |
| SCHEMBL5264287 | 0.77 | CYP2D6 (0.39) | CYP2D6ALDH1A1MAPTTDP1HTT | |
| Proline SCHEMBL3060990 | 0.76 | CYP2D6 (0.43) | CYP2D6ALDH1A1MAPTTDP1HTT |
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 |
|---|---|---|---|---|---|---|---|
| CN-112028806-B | Synthetic method of vildagliptin intermediate | 河北合佳医药科技集团股份有限公司 | 2022-09-30 | — | — | CN | claimed |
| CN-112028806-B | Synthetic method of vildagliptin intermediate | 河北合佳医药科技集团股份有限公司 | 2022-09-30 | — | — | CN | disclosed |