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 19)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | NPSR1 | Q6W5P4 | 1/20 | 0.42 |
| ▸ | TACR1 | P25103 | 1/20 | 0.40 |
| ▸ | MMP2 | P08253 | 1/20 | 0.39 |
| ▸ | CYP2D6 | P10635 | 2/20 | 0.39 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.39 |
| ▸ | SMN1; SMN2 | Q16637 | 3/20 | 0.39 |
| ▸ | HTR6 | P50406 | 1/20 | 0.38 |
| ▸ | TSHR | P16473 | 2/20 | 0.37 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.36 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.36 |
| ▸ | LMNA | P02545 | 1/20 | 0.36 |
| ▸ | MAPT | P10636 | 1/20 | 0.36 |
| ▸ | HTT | P42858 | 1/20 | 0.36 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.36 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.36 |
| ▸ | GBA1 | P04062 | 1/20 | 0.36 |
| ▸ | GAA | P10253 | 2/20 | 0.36 |
| ▸ | MEN1 | O00255 | 1/20 | 0.36 |
| ▸ | KMT2A | Q03164 | 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 | |
|---|---|---|---|---|
| SCHEMBL8099513 | 1.00 | NPSR1 (0.42) | NPSR1TACR1MMP2CYP2D6MAPK1 | |
| SCHEMBL8099509 | 1.00 | NPSR1 (0.42) | NPSR1TACR1MMP2CYP2D6MAPK1 | |
| SCHEMBL9024986 | 0.94 | CYP2D6 (0.41) | CYP2D6SMN1; SMN2HTR6TSHRALDH1A1 | |
| SCHEMBL9024998 | 0.94 | CYP2D6 (0.41) | CYP2D6SMN1; SMN2HTR6TSHRALDH1A1 | |
| SCHEMBL9025005 | 0.94 | CYP2D6 (0.41) | CYP2D6SMN1; SMN2HTR6TSHRALDH1A1 | |
| SCHEMBL9371462 | 0.94 | CYP2D6 (0.41) | CYP2D6SMN1; SMN2HTR6TSHRALDH1A1 | |
| SCHEMBL9024732 | 0.88 | MEN1 (0.38) | CYP2D6ALDH1A1KDM4ELMNAHTT | |
| SCHEMBL9024749 | 0.88 | MEN1 (0.38) | CYP2D6ALDH1A1KDM4ELMNAHTT | |
| SCHEMBL9024757 | 0.88 | MEN1 (0.38) | CYP2D6ALDH1A1KDM4ELMNAHTT | |
| SCHEMBL9025532 | 0.87 | USP2 (0.40) | NPSR1CYP2D6MAPK1HTR6ALDH1A1 |
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 16 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-0743939-B1 | ARALKOXY AND ARALKYLTHIO SUBSTITUTED AZACYCLIC COMPOUNDS AS TACHYKININ ANTAGONISTS | MERCK SHARP & DOHME (GB) | 2000-05-10 | — | — | EP | disclosed |
| EP-0652866-B1 | AZACYCLIC COMPOUNDS | MERCK SHARP & DOHME (GB) | 1998-11-25 | — | — | EP | disclosed |
| EP-0683767-B1 | AZACYCLIC COMPOUNDS, COMPOSITIONS CONTAINING THEM AND THEIR USE AS TACHYKININ ANTAGONISTS | MERCK SHARP & DOHME (GB) | 1998-06-03 | — | — | EP | disclosed |
| US-5665883-A | Aralkoxy and aralkylthio substituted azacyclic compounds as tachykinin antagonists | MERCK SHARP & DOHME LIMITED (GB) | 1997-09-09 | — | — | US | disclosed |
| US-5633266-A | Azacyclic compounds compositions containing them and their use as tachykinin antagonists | MERCK SHARP & DOHME LTD. (GB) | 1997-05-27 | — | — | US | disclosed |
| US-5561130-A | USED TO PREVENT OR TREAT PAIN, INFLAMMATION, MIGRANES AND/OR ARTHRITIS | MERCK SHARP & DOHME LIMITED (GB) | 1996-10-01 | — | — | US | disclosed |
| EP-0600952-B1 | AZACYCLIC COMPOUNDS, PROCESSES FOR THEIR PREPARATION AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM | MERCK SHARP & DOHME (GB) | 1996-04-17 | — | — | EP | disclosed |
| US-5496833-A | BRONCHODILATOR, ANTIINFLAMMATORY, ANTIARTHRITIC, ANALGESIC, AND ANTIMIGRAINE AGENTS | MERCK SHARP & DOHME LIMITED (GB) | 1996-03-05 | — | — | US | disclosed |
| EP-0683767-A1 | AZACYCLIC COMPOUNDS, COMPOSITIONS CONTAINING THEM AND THEIR USE AS TACHYKININ ANTAGONISTS | MERCK SHARP & DOHME LTD. (GB) | 1995-11-29 | — | — | EP | disclosed |
| US-5459270-A | Tachykinin antagonist for central nervous systum disorders and cardiovascular disorders | MERCK SHARP & DOHME LIMITED (GB) | 1995-10-17 | — | — | US | disclosed |
| US-5444074-A | Treating diseases associated with excess of substance P | MERCK SHARP & DOHME LIMITED (GB) | 1995-08-22 | — | — | US | disclosed |
| WO-1994019323-A1 | AZACYCLIC COMPOUNDS, COMPOSITIONS CONTAINING THEM AND THEIR USE AS TACHYKININ ANTAGONISTS | MERCK SHARP & DOHME LIMITED (GB) | 1994-09-01 | — | — | WO | disclosed |
| EP-0600952-A1 | AZACYCLIC COMPOUNDS, PROCESSES FOR THEIR PREPARATION AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM. | MERCK SHARP & DOHME (GB) | 1994-06-15 | — | — | EP | disclosed |
| WO-1994002461-A1 | AZACYCLIC COMPOUNDS | MERCK SHARP & DOHME LIMITED (GB) | 1994-02-03 | — | — | WO | disclosed |
| WO-1993004040-A1 | AZACYCLIC COMPOUNDS, PROCESSES FOR THEIR PREPARATION AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM | MERCK SHARP & DOHME LIMITED (GB) | 1993-03-04 | — | — | WO | disclosed |
| EP-0528495-A1 | Azacyclic compounds, processes for their preparation and pharmaceutical compositions containing them | MERCK SHARP & DOHME LTD. (GB) | 1993-02-24 | — | — | EP | disclosed |