Known targets — ChEMBL curated mechanism
ACHEBDKRB2CHRM1CHRM2CHRM3CHRNA1CHRNB1CHRNDCHRNECHRNGGUCY1A1GUCY1A2GUCY1B1GUCY1B2NAMPTPTAFRSLC10A2SLC6A2SLC6A3TACR1dacAdacBdacCftsImrcAmrcBmrdA
The experimentally established mechanism targets of Thiamine Ion. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 5)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | HSP90AA1 | P07900 | 1/20 | 0.78 |
| ▸ | TKT | P29401 | 13/20 | 0.58 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.57 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.55 |
| ▸ | LMNA | P02545 | 1/20 | 0.54 |
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 | |
|---|---|---|---|---|
| Thiamine Ion SCHEMBL27814901 | 0.96 | HSP90AA1 (0.85) | HSP90AA1TKTTDP1KDM4ELMNA | |
| Thiamine Ion SCHEMBL16685322 | 0.90 | HSP90AA1 (0.71) | HSP90AA1TKTTDP1KDM4ELMNA | |
| Thiamine Ion SCHEMBL7746990 | 0.90 | HSP90AA1 (0.93) | HSP90AA1TKTTDP1KDM4ELMNA | |
| Thiamine Ion SCHEMBL29445547 | 0.90 | HSP90AA1 (0.98) | HSP90AA1TKTTDP1KDM4ELMNA | |
| Thiamine Ion SCHEMBL10074 | 0.90 | HSP90AA1 (0.98) | HSP90AA1TKTTDP1KDM4ELMNA | |
| Thiamine Ion SCHEMBL7090274 | 0.90 | HSP90AA1 (0.98) | HSP90AA1TKTTDP1KDM4ELMNA | |
| Thiamine Ion SCHEMBL29572584 | 0.90 | HSP90AA1 (0.98) | HSP90AA1TKTTDP1KDM4ELMNA | |
| Thiamine Ion SCHEMBL6687656 | 0.89 | HSP90AA1 (0.95) | HSP90AA1TKTTDP1KDM4ELMNA | |
| Thiamine Ion SCHEMBL5317564 | 0.89 | HSP90AA1 (0.95) | HSP90AA1TKTTDP1KDM4ELMNA | |
| Thiamine Ion SCHEMBL10636112 | 0.89 | HSP90AA1 (0.95) | HSP90AA1TKTTDP1KDM4ELMNA |
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-107334649-A | Topical composition | 日本乐敦制药株式会社 | 2017-11-10 | — | — | CN | disclosed |
| CN-105848632-A | Composition for external application to skin | 日本乐敦制药株式会社 | 2016-08-10 | — | — | CN | disclosed |