Known targets — ChEMBL curated mechanism
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
The experimentally established mechanism targets of Orthocresol. 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 | |
|---|---|---|---|---|
| ▸ | TRPA1 | O75762 | 2/20 | 0.46 |
| ▸ | ATM | Q13315 | 1/20 | 0.46 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.44 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.44 |
| ▸ | ESR1 | P03372 | 3/20 | 0.41 |
| ▸ | MEN1 | O00255 | 2/20 | 0.41 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.41 |
| ▸ | ESR2 | Q92731 | 2/20 | 0.41 |
| ▸ | GAA | P10253 | 1/20 | 0.41 |
| ▸ | ALDH1A1 | P00352 | 4/20 | 0.41 |
| ▸ | KDM4E | B2RXH2 | 4/20 | 0.41 |
| ▸ | HSD17B10 | Q99714 | 4/20 | 0.41 |
| ▸ | TSHR | P16473 | 4/20 | 0.41 |
| ▸ | HPGD | P15428 | 3/20 | 0.41 |
| ▸ | LMNA | P02545 | 3/20 | 0.41 |
| ▸ | CA12 | O43570 | 2/20 | 0.41 |
| ▸ | CA2 | P00918 | 2/20 | 0.41 |
| ▸ | MAPT | P10636 | 2/20 | 0.41 |
| ▸ | SMN1; SMN2 | Q16637 | 2/20 | 0.41 |
| ▸ | NPC1 | O15118 | 2/20 | 0.41 |
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 | |
|---|---|---|---|---|
| Orthocresol SCHEMBL936324 | 0.98 | TRPA1 (0.48) | TRPA1ATMCYP1A2CYP2C19ESR1 | |
| Orthocresol SCHEMBL30777535 | 0.98 | TRPA1 (0.48) | TRPA1ATMCYP1A2CYP2C19ESR1 | |
| Orthocresol SCHEMBL21178091 | 0.95 | TRPA1 (0.46) | TRPA1ATMCYP1A2CYP2C19ESR1 | |
| Orthocresol SCHEMBL28818617 | 0.91 | TRPA1 (0.46) | TRPA1ATMCYP1A2CYP2C19ESR1 | |
| Orthocresol SCHEMBL28835341 | 0.88 | TRPA1 (0.44) | TRPA1ATMCYP1A2CYP2C19ESR1 | |
| Orthocresol SCHEMBL2951269 | 0.87 | — | — | |
| O-Xylene SCHEMBL28471142 | 0.85 | TSHR (0.59) | KMT2AGAAALDH1A1KDM4EHSD17B10 | |
| Orthocresol SCHEMBL28383837 | 0.85 | TRPA1 (0.46) | TRPA1ATMCYP1A2CYP2C19ESR1 | |
| Orthocresol SCHEMBL10419161 | 0.84 | TRPA1 (0.60) | TRPA1ATMCYP1A2CYP2C19ESR1 | |
| Orthocresol SCHEMBL170162 | 0.84 | TRPA1 (0.60) | TRPA1ATMCYP1A2CYP2C19ESR1 |
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-4100541-A1 | DISEASE DETECTION AND TREATMENT BASED ON PHENYLACETYL GLUTAMINE LEVELS | The Cleveland Clinic Foundation (US) | 2022-12-14 | — | — | EP | disclosed |
| WO-2021158720-A1 | DISEASE DETECTION AND TREATMENT BASED ON PHENYLACETYL GLUTAMINE LEVELS | THE CLEVELAND CLINIC FOUNDATION (US) | 2021-08-12 | — | — | WO | disclosed |