Known targets — ChEMBL curated mechanism
ADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CHTR1D
The experimentally established mechanism targets of Ergotamine. 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 | |
|---|---|---|---|---|
| ▸ | ADRA2A known ✓ | P08913 | 5/20 | 0.99 |
| ▸ | ADRA2B known ✓ | P18089 | 5/20 | 0.99 |
| ▸ | ADRA2C known ✓ | P18825 | 5/20 | 0.99 |
| ▸ | ADRA1D known ✓ | P25100 | 4/20 | 0.99 |
| ▸ | ADRA1A known ✓ | P35348 | 3/20 | 0.99 |
| ▸ | HTR1D known ✓ | P28221 | 1/20 | 0.99 |
| ▸ | ADRA1B known ✓ | P35368 | 2/20 | 0.69 |
| ▸ | CYP3A4 | P08684 | 9/20 | 0.99 |
| ▸ | DRD2 | P14416 | 6/20 | 0.99 |
| ▸ | HTR2A | P28223 | 6/20 | 0.99 |
| ▸ | HTR2C | P28335 | 6/20 | 0.99 |
| ▸ | HTR6 | P50406 | 6/20 | 0.99 |
| ▸ | HIF1A | Q16665 | 5/20 | 0.99 |
| ▸ | DRD3 | P35462 | 5/20 | 0.99 |
| ▸ | ABCB1 | P08183 | 4/20 | 0.99 |
| ▸ | DRD1 | P21728 | 4/20 | 0.99 |
| ▸ | HTR2B | P41595 | 4/20 | 0.99 |
| ▸ | HTR1A | P08908 | 4/20 | 0.99 |
| ▸ | CYP1A2 | P05177 | 3/20 | 0.99 |
| ▸ | HTR1B | P28222 | 3/20 | 0.99 |
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 | |
|---|---|---|---|---|
| Ergotamine SCHEMBL22171508 | 0.99 | CYP3A4 (1.00) | CYP3A4DRD2HTR2AHTR2CHTR6 | |
| Ergotamine SCHEMBL453882 | 0.99 | CYP3A4 (1.00) | CYP3A4DRD2HTR2AHTR2CHTR6 | |
| Ergotamine SCHEMBL18134607 | 0.99 | CYP3A4 (1.00) | CYP3A4DRD2HTR2AHTR2CHTR6 | |
| Ergotamine SCHEMBL1483 | 0.99 | CYP3A4 (1.00) | CYP3A4DRD2HTR2AHTR2CHTR6 | |
| Ergotamine SCHEMBL783017 | 0.99 | CYP3A4 (1.00) | CYP3A4DRD2HTR2AHTR2CHTR6 | |
| Ergotamine SCHEMBL29567350 | 0.99 | CYP3A4 (1.00) | CYP3A4DRD2HTR2AHTR2CHTR6 | |
| Ergotamine SCHEMBL29420131 | 0.99 | CYP3A4 (1.00) | CYP3A4DRD2HTR2AHTR2CHTR6 | |
| Ergotamine SCHEMBL783018 | 0.99 | CYP3A4 (1.00) | CYP3A4DRD2HTR2AHTR2CHTR6 | |
| Ergotamine SCHEMBL28990226 | 0.99 | CYP3A4 (0.99) | CYP3A4DRD2HTR2AHTR2CHTR6 | |
| Ergotamine SCHEMBL22231343 | 0.99 | CYP3A4 (0.99) | CYP3A4DRD2HTR2AHTR2CHTR6 |
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 1 patent. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-4440772-A | Acid addition salts of dextrorotatory ergot alkaloids, a process for the preparation thereof as well as their use as medicines | LEK, TOVARNA FARMACEVTSKIH IN KEMICNIH IZDELKOV, N.SOL.O. (YU) | 1984-04-03 | — | — | US | disclosed |