Known targets — ChEMBL curated mechanism
ACHEADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB1ADRB2ADRB3APH1AAPH1BCHRM2CHRM3EZH2GRIN2AHTR1AHTR1BHTR1DHTR1FHTR3ANCSTNP2RY12PSEN1PSEN2PSENENSIGMAR1SLC6A2SLC6A3SLC6A4
The experimentally established mechanism targets of Valethamate. 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 | |
|---|---|---|---|---|
| ▸ | CHRM2 known ✓ | P08172 | 9/20 | 0.95 |
| ▸ | CHRM3 known ✓ | P20309 | 8/20 | 0.95 |
| ▸ | SIGMAR1 known ✓ | Q99720 | 1/20 | 0.95 |
| ▸ | SLC6A3 known ✓ | Q01959 | 2/20 | 0.41 |
| ▸ | ADRB2 known ✓ | P07550 | 1/20 | 0.35 |
| ▸ | ADRB1 known ✓ | P08588 | 1/20 | 0.35 |
| ▸ | HTR1A known ✓ | P08908 | 1/20 | 0.35 |
| ▸ | ADRA2B known ✓ | P18089 | 1/20 | 0.35 |
| ▸ | ADRA2C known ✓ | P18825 | 1/20 | 0.35 |
| ▸ | SLC6A2 known ✓ | P23975 | 1/20 | 0.35 |
| ▸ | SLC6A4 known ✓ | P31645 | 1/20 | 0.35 |
| ▸ | ADRA1A known ✓ | P35348 | 1/20 | 0.35 |
| ▸ | CHRM1 | P11229 | 10/20 | 0.95 |
| ▸ | CHRM4 | P08173 | 6/20 | 0.95 |
| ▸ | CYP2D6 | P10635 | 3/20 | 0.95 |
| ▸ | CHRM5 | P08912 | 1/20 | 0.95 |
| ▸ | SCN1A | P35498 | 2/20 | 0.45 |
| ▸ | SCN2A | Q99250 | 2/20 | 0.45 |
| ▸ | SCN3A | Q9NY46 | 2/20 | 0.45 |
| ▸ | KCNH2 | Q12809 | 3/20 | 0.42 |
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 | |
|---|---|---|---|---|
| Valethamate SCHEMBL249506 | 0.97 | CHRM1 (1.00) | CHRM1CHRM2CHRM3CHRM4CYP2D6 | |
| Valethamate SCHEMBL249537 | 0.96 | CHRM1 (0.97) | CHRM1CHRM2CHRM3CHRM4CYP2D6 | |
| Valethamate SCHEMBL6244700 | 0.76 | CHRM1 (0.58) | CHRM1CHRM2CHRM3CHRM4CYP2D6 | |
| Bromide SCHEMBL9325014 | 0.74 | CHRM1 (0.60) | CHRM1CHRM2CHRM3CHRM4CYP2D6 | |
| SCHEMBL4964029 | 0.73 | KMT2A (0.70) | CHRM1CHRM2CHRM3CHRM4CYP2D6 | |
| Bromide SCHEMBL9325007 | 0.71 | CHRM1 (0.57) | CHRM1CHRM2CHRM3CHRM4CYP2D6 | |
| SCHEMBL7878308 | 0.70 | CHRM2 (0.58) | CHRM1CHRM2CHRM3CHRM4CYP2D6 | |
| SCHEMBL7713699 | 0.70 | CHRM1 (0.56) | CHRM1CHRM2CHRM3CHRM4CYP2D6 | |
| SCHEMBL13532000 | 0.70 | CHRM1 (0.60) | CHRM1CHRM2CHRM3CHRM4CYP2D6 | |
| SCHEMBL23872457 | 0.70 | CYP2D6 (0.61) | CHRM1CHRM2CHRM3CHRM4CYP2D6 |
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 |
|---|---|---|---|---|---|---|---|
| EP-2479203-A1 | AROMATIC POLYESTER | Muroran Institute of Technology (JP) | 2012-07-25 | — | — | EP | disclosed |
| US-20120172570-A1 | AROMATIC POLYESTER | NITTA CORPORATION | 2012-07-05 | — | — | US | disclosed |