Known targets — ChEMBL curated mechanism
The experimentally established mechanism targets of [3H]-Astemizole. 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 | |
|---|---|---|---|---|
| ▸ | HRH1 known ✓ | P35367 | 2/20 | 0.89 |
| ▸ | KCNH2 | Q12809 | 12/20 | 0.89 |
| ▸ | SSTR5 | P35346 | 5/20 | 0.89 |
| ▸ | EED | O75530 | 2/20 | 0.89 |
| ▸ | LMNA | P02545 | 2/20 | 0.89 |
| ▸ | GAA | P10253 | 2/20 | 0.89 |
| ▸ | TACR2 | P21452 | 2/20 | 0.89 |
| ▸ | TACR1 | P25103 | 2/20 | 0.89 |
| ▸ | MEN1 | O00255 | 1/20 | 0.89 |
| ▸ | MLNR | O43193 | 1/20 | 0.89 |
| ▸ | CACNA1F | O60840 | 1/20 | 0.89 |
| ▸ | USP2 | O75604 | 1/20 | 0.89 |
| ▸ | ABCB11 | O95342 | 1/20 | 0.89 |
| ▸ | EGFR | P00533 | 1/20 | 0.89 |
| ▸ | HLA-A | P04439 | 1/20 | 0.89 |
| ▸ | ERBB2 | P04626 | 1/20 | 0.89 |
| ▸ | TP53 | P04637 | 1/20 | 0.89 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.89 |
| ▸ | LCK | P06239 | 1/20 | 0.89 |
| ▸ | FYN | P06241 | 1/20 | 0.89 |
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 | |
|---|---|---|---|---|
| [3H]-Astemizole SCHEMBL13109223 | 1.00 | KCNH2 (0.89) | KCNH2SSTR5EEDLMNAGAA | |
| Astemizole SCHEMBL4385 | 0.94 | KCNH2 (1.00) | KCNH2SSTR5EEDLMNAGAA | |
| SCHEMBL13792457 | 0.93 | KCNH2 (0.77) | KCNH2SSTR5EEDLMNAGAA | |
| Astemizole SCHEMBL1682436 | 0.90 | KCNH2 (0.92) | KCNH2SSTR5EEDLMNAGAA | |
| SCHEMBL9629272 | 0.90 | EED (1.00) | KCNH2SSTR5EEDLMNAGAA | |
| SCHEMBL9580736 | 0.89 | SSTR5 (0.87) | KCNH2SSTR5EEDLMNAGAA | |
| Astemizole SCHEMBL8026633 | 0.89 | KCNH2 (0.90) | KCNH2SSTR5EEDLMNAGAA | |
| SCHEMBL23696974 | 0.89 | KCNH2 (0.90) | KCNH2SSTR5EEDLMNAGAA | |
| SCHEMBL2380395 | 0.89 | KCNH2 (0.84) | KCNH2SSTR5EEDLMNAGAA | |
| SCHEMBL20133301 | 0.89 | KCNH2 (0.84) | KCNH2SSTR5EEDLMNAGAA |
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-20240127910-A1 | METHODS AND SYSTEMS OF PREDICTING AGENT INDUCED EFFECTS IN SILICO | THE REGENTS OF UNIV OF CALIFORNIA (US) | 2024-04-18 | — | — | US | disclosed |
| US-11749383-B2 | Methods and systems of predicting agent induced effects in silico | THE REGENTS OF THE UNIVERSITY OF CALIFORNIA (US) | 2023-09-05 | — | — | US | disclosed |
| EP-3002280-B1 | CYCLIC TRIAZO AND DIAZO SODIUM CHANNEL BLOCKERS | UNIV GREENWICH (GB) | 2023-05-24 | — | — | EP | disclosed |