Known targets — ChEMBL curated mechanism
The experimentally established mechanism targets of Benzene. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 16)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | CA1 | P00915 | 1/20 | 0.46 |
| ▸ | CA2 | P00918 | 1/20 | 0.46 |
| ▸ | CA9 | Q16790 | 1/20 | 0.46 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.33 |
| ▸ | SRC | P12931 | 1/20 | 0.33 |
| ▸ | LMNA | P02545 | 3/20 | 0.32 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.32 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.32 |
| ▸ | TSHR | P16473 | 2/20 | 0.32 |
| ▸ | DAO | P14920 | 1/20 | 0.32 |
| ▸ | NAPRT | Q6XQN6 | 1/20 | 0.32 |
| ▸ | ALOX15 | P16050 | 1/20 | 0.32 |
| ▸ | CES2 | O00748 | 1/20 | 0.32 |
| ▸ | CES1 | P23141 | 1/20 | 0.32 |
| ▸ | THRB | P10828 | 1/20 | 0.31 |
| ▸ | RECQL | P46063 | 1/20 | 0.31 |
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 | |
|---|---|---|---|---|
| Bicarbonate SCHEMBL225842 | 0.91 | — | — | |
| Bicarbonate SCHEMBL18244694 | 0.91 | CA1 (0.56) | CA1CA2CA9LMNAALDH1A1 | |
| Bicarbonate SCHEMBL28011832 | 0.86 | — | — | |
| Benzene SCHEMBL377044 | 0.80 | CA1 (0.71) | CA1CA2CA9CYP2D6ALDH1A1 | |
| Benzene SCHEMBL2676112 | 0.80 | CA1 (0.71) | CA1CA2CA9CYP2D6ALDH1A1 | |
| Benzene SCHEMBL3284185 | 0.80 | CA1 (0.71) | CA1CA2CA9CYP2D6ALDH1A1 | |
| Benzene SCHEMBL725167 | 0.80 | CA1 (0.71) | CA1CA2CA9CYP2D6ALDH1A1 | |
| Benzene SCHEMBL5081287 | 0.80 | CA1 (0.71) | CA1CA2CA9CYP2D6ALDH1A1 | |
| Benzene SCHEMBL10961254 | 0.80 | CA1 (0.71) | CA1CA2CA9CYP2D6ALDH1A1 | |
| Benzene SCHEMBL1122633 | 0.80 | CA1 (0.71) | CA1CA2CA9CYP2D6ALDH1A1 |
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 |
|---|---|---|---|---|---|---|---|
| EP-2468708-B1 | Catalytic decarboxylative cross-ketonisation of aryl- and alkylcarboxylic acids using iron catalysts | COGNIS IP MAN GMBH (DE) | 2016-11-09 | — | — | EP | claimed |