⚠ Novel chemotype — no close known analogue (best Tanimoto < 0.3). Unexplored chemical space relative to ChEMBL.
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 | |
|---|---|---|---|---|
| P-Xylene SCHEMBL2137209 | 0.84 | — | — | |
| P-Cresol SCHEMBL17926780 | 0.83 | — | — | |
| P-Cresol SCHEMBL1331403 | 0.81 | — | — | |
| Hydroquinone SCHEMBL1332212 | 0.77 | — | — | |
| SCHEMBL29596392 | 0.71 | — | — | |
| SCHEMBL13643312 | 0.71 | — | — | |
| Tolyl Boronic Acid SCHEMBL29954251 | 0.70 | CA2 (0.39) | — | |
| Toluene SCHEMBL112707 | 0.69 | — | — | |
| SCHEMBL13916850 | 0.69 | CA5A (0.36) | — | |
| P-Cresol SCHEMBL31097133 | 0.69 | — | — |
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 6 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-12163961-B2 | BTEX metabolites derivatization kit and composition | BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM (US) | 2024-12-10 | — | — | US | disclosed |
| US-20230091848-A1 | DISEASE DETECTION AND TREATMENT BASED ON PHENYLACETYL GLUTAMINE LEVELS | THE CLEVELAND CLINIC FOUNDATION | 2023-03-23 | — | — | US | disclosed |
| US-20230069226-A1 | BTEX METABOLITES DERIVATIZATION KIT AND COMPOSITION | BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM | 2023-03-02 | — | — | US | disclosed |
| EP-4100541-A1 | DISEASE DETECTION AND TREATMENT BASED ON PHENYLACETYL GLUTAMINE LEVELS | The Cleveland Clinic Foundation (US) | 2022-12-14 | — | — | EP | disclosed |
| US-11506669-B2 | BTEX metabolites derivatization kit and composition | BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM (US) | 2022-11-22 | — | — | US | disclosed |
| US-20220050090-A1 | MASS SPECTROMETRY ASSAY METHOD FOR DETECTION AND QUANTITATION OF MICROBIOTA RELATED METABOLITES | METABOLON, INC. | 2022-02-17 | — | — | US | disclosed |