Known targets — ChEMBL curated mechanism
CACNA1CCACNA1DCACNA1FCACNA1SDPP4HTR1BHTR1D
The experimentally established mechanism targets of Benzoic Acid Octyl Ester. 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 | |
|---|---|---|---|---|
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.71 |
| ▸ | LMNA | P02545 | 4/20 | 0.67 |
| ▸ | TSHR | P16473 | 4/20 | 0.66 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.66 |
| ▸ | NPC1 | O15118 | 1/20 | 0.65 |
| ▸ | MAPT | P10636 | 1/20 | 0.65 |
| ▸ | RAB9A | P51151 | 1/20 | 0.65 |
| ▸ | TP53 | P04637 | 2/20 | 0.63 |
| ▸ | MAPK1 | P28482 | 2/20 | 0.63 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.63 |
| ▸ | CNR2 | P34972 | 1/20 | 0.59 |
| ▸ | PLA2G4B | P0C869 | 1/20 | 0.58 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.57 |
| ▸ | POLB | P06746 | 1/20 | 0.57 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.57 |
| ▸ | ESR1 | P03372 | 2/20 | 0.57 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.57 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.57 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.57 |
| ▸ | NR1H2 | P55055 | 1/20 | 0.57 |
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 | |
|---|---|---|---|---|
| Benzoic Acid Octyl Ester SCHEMBL18423225 | 0.95 | TDP1 (0.65) | TDP1LMNATSHRALDH1A1NPC1 | |
| SCHEMBL1691929 | 0.95 | TDP1 (0.79) | TDP1LMNATSHRALDH1A1NPC1 | |
| SCHEMBL246510 | 0.95 | TDP1 (0.79) | TDP1LMNATSHRALDH1A1NPC1 | |
| Benzoic Acid Hexyl Ester SCHEMBL112029 | 0.95 | TDP1 (0.79) | TDP1LMNATSHRALDH1A1NPC1 | |
| SCHEMBL1037965 | 0.95 | TDP1 (0.79) | TDP1LMNATSHRALDH1A1NPC1 | |
| SCHEMBL10532726 | 0.95 | TDP1 (0.79) | TDP1LMNATSHRALDH1A1NPC1 | |
| SCHEMBL4337578 | 0.95 | TDP1 (0.79) | TDP1LMNATSHRALDH1A1NPC1 | |
| SCHEMBL20822083 | 0.95 | TDP1 (0.79) | TDP1LMNATSHRALDH1A1NPC1 | |
| Nonyl Benzoate SCHEMBL634555 | 0.95 | TDP1 (0.79) | TDP1LMNATSHRALDH1A1NPC1 | |
| Benzoic Acid Octyl Ester SCHEMBL132523 | 0.95 | TDP1 (0.79) | TDP1LMNATSHRALDH1A1NPC1 |
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-3897527-A1 | OXIDATIVE DYE IN RED SHADES WITH IMPROVED FASTNESS AND IMPROVED HOMOGENEITY | Henkel AG & Co. KGaA (DE) | 2021-10-27 | — | — | EP | disclosed |
| WO-2020126225-A1 | OXIDATIVE DYE IN RED SHADES WITH IMPROVED FASTNESS AND IMPROVED HOMOGENEITY | HENKEL AG & CO. KGAA (DE) | 2020-06-25 | — | — | WO | disclosed |