Known targets — ChEMBL curated mechanism
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
The experimentally established mechanism targets of Ligustrazine. 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 | |
|---|---|---|---|---|
| ▸ | CA5A | P35218 | 1/20 | 0.43 |
| ▸ | CA5B | Q9Y2D0 | 1/20 | 0.43 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.38 |
| ▸ | CA12 | O43570 | 8/20 | 0.33 |
| ▸ | CA1 | P00915 | 8/20 | 0.33 |
| ▸ | CA2 | P00918 | 8/20 | 0.33 |
| ▸ | CA9 | Q16790 | 8/20 | 0.33 |
| ▸ | EGFR | P00533 | 2/20 | 0.31 |
| ▸ | PTK2 | Q05397 | 2/20 | 0.31 |
| ▸ | PTGS1 | P23219 | 1/20 | 0.31 |
| ▸ | PTGS2 | P35354 | 1/20 | 0.31 |
| ▸ | KDM4E | B2RXH2 | 3/20 | 0.30 |
| ▸ | BLM | P54132 | 2/20 | 0.30 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.30 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.30 |
| ▸ | NPSR1 | Q6W5P4 | 1/20 | 0.30 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.30 |
| ▸ | LMNA | P02545 | 1/20 | 0.30 |
| ▸ | POLB | P06746 | 1/20 | 0.30 |
| ▸ | APEX1 | P27695 | 1/20 | 0.30 |
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 | |
|---|---|---|---|---|
| Sulfuric Acid SCHEMBL4275195 | 0.73 | CA5A (0.38) | CA5ACA5BSMN1; SMN2KDM4EALDH1A1 | |
| Ligustrazine SCHEMBL583535 | 0.71 | KDM4E (0.39) | SMN1; SMN2KDM4EALDH1A1LMNA | |
| Ligustrazine SCHEMBL583011 | 0.71 | KDM4E (0.39) | SMN1; SMN2KDM4EALDH1A1LMNA | |
| Sulfuric Acid SCHEMBL820270 | 0.71 | — | — | |
| Sulfuric Acid SCHEMBL20597917 | 0.71 | CA5A (0.86) | CA5ACA5BCA1CA2CA9 | |
| Sulfuric Acid SCHEMBL23397441 | 0.66 | CA5A (0.75) | CA5ACA5BCA1CA2CA9 | |
| Sulfuric Acid SCHEMBL21173664 | 0.66 | CA5A (0.75) | CA5ACA5BCA1CA2CA9 | |
| Sulfuric Acid SCHEMBL4021723 | 0.66 | CA5A (0.75) | CA5ACA5BCA1CA2CA9 | |
| Sulfuric Acid SCHEMBL20896933 | 0.66 | — | — | |
| Sulfuric Acid SCHEMBL21815639 | 0.66 | — | — |
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 |
|---|---|---|---|---|---|---|---|
| WO-2006033990-A2 | USE OF IONIC LIQUIDS AS COORDINATION LIGANDS FOR ORGANOMETALLIC CATALYSTS | CALIFORNIA INSTITUTE OF TECHNOLOGY (US) | 2006-03-30 | — | — | WO | disclosed |