Known targets — ChEMBL curated mechanism
MMP1MMP13MMP7MMP8polrplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO
The experimentally established mechanism targets of Benzyl Isothiocyanate. 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 | |
|---|---|---|---|---|
| ▸ | MIF | P14174 | 11/20 | 0.80 |
| ▸ | TRPA1 | O75762 | 3/20 | 0.80 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.80 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.80 |
| ▸ | HPGD | P15428 | 1/20 | 0.80 |
| ▸ | CYP2E1 | P05181 | 1/20 | 0.52 |
| ▸ | CYP2A6 | P11509 | 1/20 | 0.52 |
| ▸ | HIF1A | Q16665 | 1/20 | 0.52 |
| ▸ | CYP2A13 | Q16696 | 1/20 | 0.52 |
| ▸ | EPAS1 | Q99814 | 1/20 | 0.52 |
| ▸ | NAAA | Q02083 | 4/20 | 0.46 |
| ▸ | MAOA | P21397 | 1/20 | 0.41 |
| ▸ | MAOB | P27338 | 1/20 | 0.41 |
| ▸ | NOS2 | P35228 | 1/20 | 0.41 |
| ▸ | KEAP1 | Q14145 | 1/20 | 0.40 |
| ▸ | NFE2L2 | Q16236 | 1/20 | 0.40 |
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 | |
|---|---|---|---|---|
| Benzyl Isothiocyanate SCHEMBL27789925 | 0.89 | MIF (1.00) | MIFTRPA1ALDH1A1CYP3A4HPGD | |
| Benzyl Isothiocyanate SCHEMBL44145 | 0.89 | MIF (1.00) | MIFTRPA1ALDH1A1CYP3A4HPGD | |
| Benzyl Isothiocyanate SCHEMBL2143472 | 0.87 | MIF (0.95) | MIFTRPA1ALDH1A1CYP3A4HPGD | |
| Benzyl Isothiocyanate SCHEMBL28130423 | 0.87 | MIF (0.95) | MIFTRPA1ALDH1A1CYP3A4HPGD | |
| Benzyl Isothiocyanate SCHEMBL28948292 | 0.86 | MIF (0.77) | MIFTRPA1ALDH1A1CYP3A4HPGD | |
| Benzyl Isothiocyanate SCHEMBL27767110 | 0.86 | MIF (0.77) | MIFTRPA1ALDH1A1CYP3A4HPGD | |
| Benzyl Isothiocyanate SCHEMBL28790178 | 0.84 | MIF (0.80) | MIFTRPA1ALDH1A1CYP3A4HPGD | |
| Benzyl Isothiocyanate SCHEMBL28133299 | 0.83 | MIF (0.87) | MIFTRPA1ALDH1A1CYP3A4HPGD | |
| Benzyl Isothiocyanate SCHEMBL9397075 | 0.80 | MIF (0.67) | MIFTRPA1ALDH1A1CYP3A4HPGD | |
| Benzyl Isothiocyanate SCHEMBL9756714 | 0.80 | MIF (0.61) | MIFTRPA1ALDH1A1CYP3A4HPGD |
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 |
|---|---|---|---|---|---|---|---|
| US-3998964-A | α-Amino-β-(N-benzylthiocarbamoylthio) propionic acid and therapeutic compositions | DR. MADAUS & CO. (DT) | 1976-12-21 | — | — | US | disclosed |