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 12)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | TACR1 | P25103 | 16/20 | 0.42 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.40 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.40 |
| ▸ | CACNA1F | O60840 | 1/20 | 0.38 |
| ▸ | CACNA1D | Q01668 | 1/20 | 0.38 |
| ▸ | CACNA1S | Q13698 | 1/20 | 0.38 |
| ▸ | CACNA1C | Q13936 | 1/20 | 0.38 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.38 |
| ▸ | GAA | P10253 | 1/20 | 0.38 |
| ▸ | PKM | P14618 | 1/20 | 0.38 |
| ▸ | CCR5 | P51681 | 1/20 | 0.36 |
| ▸ | LMNA | P02545 | 1/20 | 0.36 |
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 | |
|---|---|---|---|---|
| SCHEMBL8965668 | 0.88 | TACR1 (0.52) | TACR1CACNA1FCACNA1DCACNA1SCACNA1C | |
| Ethylamine SCHEMBL8965322 | 0.76 | TACR1 (0.60) | TACR1CACNA1FCACNA1DCACNA1SCACNA1C | |
| Oxalic Acid SCHEMBL8912129 | 0.76 | TACR1 (0.53) | TACR1CACNA1FCACNA1DCACNA1SCACNA1C | |
| Oxalic Acid SCHEMBL9318553 | 0.75 | TACR1 (0.56) | TACR1CACNA1FCACNA1DCACNA1SCACNA1C | |
| SCHEMBL8911127 | 0.75 | TACR1 (0.37) | TACR1CYP2D6MAPK1CACNA1FCACNA1D | |
| Isopropylamine SCHEMBL8965466 | 0.74 | TACR1 (0.64) | TACR1CACNA1FCACNA1DCACNA1SCACNA1C | |
| Oxalic Acid SCHEMBL8912175 | 0.73 | TACR1 (0.57) | TACR1CACNA1FCACNA1DCACNA1SCACNA1C | |
| Allylamine SCHEMBL8965402 | 0.73 | TACR1 (0.56) | TACR1CACNA1FCACNA1DCACNA1SCACNA1C | |
| Oxalic Acid SCHEMBL8912666 | 0.72 | TACR1 (0.54) | TACR1CACNA1FCACNA1DCACNA1SCACNA1C | |
| SCHEMBL4611094 | 0.72 | ALDH1A1 (0.48) | CYP2D6MAPK1ALDH1A1GAAPKM |
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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-5629347-A | TACHYKININ ANTAGONIST USED IN TREATMENT OF INFLAMMATION, MIGRAINE, POSTHERPETIC NEURALGIA | MERCK SHARP & DOHME LTD. (GB) | 1997-05-13 | — | — | US | disclosed |
| EP-0593557-B1 | AROMATIC COMPOUNDS, PHARMACEUTICAL COMPOSITIONS CONTAINING THEM AND THEIR USE IN THERAPY | MERCK SHARP & DOHME (GB) | 1996-01-31 | — | — | EP | disclosed |
| EP-0522808-A2 | Aromatic compounds, pharmaceutical compositions containing them and their use in therapy | MERCK SHARP & DOHME LTD. (GB) | 1993-01-13 | — | — | EP | disclosed |