Known targets — ChEMBL curated mechanism
ADRA2AADRA2BADRA2CADRB2AGTR1AVPR1AAVPR1BAVPR2BDKRB2CALCRCHRNA3CHRNB4ESR1ESR2GHSRGNRHRGSC1HSPA8MALT1MC1RMC4RNOS1NOS2NOS3OPRK1OXTRRAMP1RAMP2RAMP3SCN5ASSTR1SSTR2SSTR3SSTR4SSTR5dacAdacBdacCfolPftsImrcAmrcBmrdArplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO
The experimentally established mechanism targets of Demelverine. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 13)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | SIGMAR1 | Q99720 | 6/20 | 0.63 |
| ▸ | TAAR1 | Q96RJ0 | 1/20 | 0.59 |
| ▸ | FDPS | P14324 | 1/20 | 0.58 |
| ▸ | AOC3 | Q16853 | 1/20 | 0.55 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.55 |
| ▸ | THRA | P10827 | 1/20 | 0.54 |
| ▸ | THRB | P10828 | 1/20 | 0.54 |
| ▸ | TMEM97 | Q5BJF2 | 1/20 | 0.52 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.52 |
| ▸ | MEN1 | O00255 | 1/20 | 0.52 |
| ▸ | NPC1 | O15118 | 1/20 | 0.52 |
| ▸ | RAB9A | P51151 | 1/20 | 0.52 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.52 |
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 | |
|---|---|---|---|---|
| Demelverine SCHEMBL1516521 | 0.89 | SIGMAR1 (0.76) | SIGMAR1TAAR1FDPSAOC3 | |
| SCHEMBL9768687 | 0.87 | SIGMAR1 (0.73) | SIGMAR1TAAR1FDPSAOC3 | |
| Acetic Acid SCHEMBL8653585 | 0.86 | TAAR1 (0.76) | SIGMAR1TAAR1AOC3ALDH1A1KMT2A | |
| SCHEMBL8550243 | 0.86 | SIGMAR1 (0.62) | SIGMAR1TAAR1FDPSALDH1A1THRA | |
| Hydrochloric Acid SCHEMBL9553898 | 0.85 | LTA4H (0.57) | SIGMAR1TAAR1FDPSTHRATHRB | |
| SCHEMBL17931602 | 0.84 | TAAR1 (0.55) | SIGMAR1TAAR1FDPSAOC3THRA | |
| SCHEMBL6807356 | 0.83 | SIGMAR1 (0.63) | SIGMAR1TAAR1FDPSAOC3TMEM97 | |
| SCHEMBL27917087 | 0.82 | SIGMAR1 (0.62) | SIGMAR1FDPSAOC3THRATHRB | |
| Hydrochloric Acid SCHEMBL9554752 | 0.82 | SIGMAR1 (0.62) | SIGMAR1FDPSTHRATHRBTMEM97 | |
| SCHEMBL17598201 | 0.82 | SIGMAR1 (0.67) | SIGMAR1THRATHRBTMEM97 |
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 |
|---|---|---|---|---|---|---|---|
| EP-0830341-B1 | PROCESSES FOR THE PREPARATION OF 3-(METHYLTHIO)PROPANAL AND 2-HYDROXY-4-(METHYLTHIO)BUTANENITRILE | NOVUS INT INC (US) | 2001-09-05 | — | — | EP | disclosed |
| EP-0830341-A1 | PROCESSES FOR THE PREPARATION OF 3-(METHYLTHIO)PROPANAL AND 2-HYDROXY-4-(METHYLTHIO)BUTANENITRILE | Novus International, Inc. (US) | 1998-03-25 | — | — | EP | disclosed |
| WO-1996040631-A1 | PROCESSES FOR THE PREPARATION OF 3-(METHYLTHIO)PROPANAL AND 2-HYDROXY-4-(METHYLTHIO)BUTANENITRILE | NOVUS INTERNATIONAL, INC. (US) | 1996-12-19 | — | — | WO | disclosed |