Known targets — ChEMBL curated mechanism
CACNA1CCACNA1DCACNA1FCACNA1SDPP4HTR1BHTR1D
The experimentally established mechanism targets of Benzoic Acid. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 5)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | CYP3A4 | P08684 | 1/20 | 0.52 |
| ▸ | CA2 | P00918 | 1/20 | 0.52 |
| ▸ | CA4 | P22748 | 1/20 | 0.52 |
| ▸ | CES2 | O00748 | 3/20 | 0.49 |
| ▸ | CES1 | P23141 | 3/20 | 0.49 |
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 | |
|---|---|---|---|---|
| Benzophenone SCHEMBL9306651 | 0.86 | CYP3A4 (0.57) | CYP3A4CES2CES1 | |
| Benzoic Acid SCHEMBL11309988 | 0.86 | CYP3A4 (0.57) | CYP3A4 | |
| Ethyl Benzoate SCHEMBL28181131 | 0.81 | LMNA (0.57) | CYP3A4 | |
| Benzoic Acid SCHEMBL28929850 | 0.80 | CYP3A4 (0.46) | CYP3A4 | |
| Phenol SCHEMBL28293414 | 0.79 | CYP3A4 (0.61) | CYP3A4 | |
| Benzene SCHEMBL5436988 | 0.78 | CYP3A4 (0.85) | CYP3A4 | |
| Dibutyl Phthalate SCHEMBL28114874 | 0.78 | TSHR (0.73) | CYP3A4CA2CA4 | |
| Toluene SCHEMBL11667825 | 0.77 | CYP3A4 (0.63) | CYP3A4 | |
| SCHEMBL4611182 | 0.76 | ALDH1A1 (0.50) | CES2CES1 | |
| Bicarbonate SCHEMBL28559959 | 0.76 | CYP3A4 (0.81) | CYP3A4 |
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 |
|---|---|---|---|---|---|---|---|
| CN-107629763-A | A kind of novel environment-friendly water-based solar water heater heat-conducting medium | 山东省科学院能源研究所 | 2018-01-26 | — | — | CN | disclosed |