Known targets — ChEMBL curated mechanism
ADRA2AADRA2BADRA2CADRB2AGTR1AVPR1AAVPR1BAVPR2BDKRB2CALCRCHRNA3CHRNB4ESR1ESR2GHSRGNRHRGSC1HSPA8MALT1MC1RMC4RNOS1NOS2NOS3OPRK1OXTRRAMP1RAMP2RAMP3SCN5ASSTR1SSTR2SSTR3SSTR4SSTR5dacAdacBdacCfolPftsImrcAmrcBmrdArplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO
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 14)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | NOS2 known ✓ | P35228 | 1/20 | 0.43 |
| ▸ | MIF | P14174 | 10/20 | 0.67 |
| ▸ | TRPA1 | O75762 | 3/20 | 0.67 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.67 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.67 |
| ▸ | HPGD | P15428 | 1/20 | 0.67 |
| ▸ | CYP2E1 | P05181 | 1/20 | 0.44 |
| ▸ | CYP2A6 | P11509 | 1/20 | 0.44 |
| ▸ | HIF1A | Q16665 | 1/20 | 0.44 |
| ▸ | CYP2A13 | Q16696 | 1/20 | 0.44 |
| ▸ | EPAS1 | Q99814 | 1/20 | 0.44 |
| ▸ | KEAP1 | Q14145 | 4/20 | 0.41 |
| ▸ | NFE2L2 | Q16236 | 4/20 | 0.41 |
| ▸ | NAAA | Q02083 | 4/20 | 0.41 |
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 SCHEMBL27767110 | 0.93 | MIF (0.77) | MIFTRPA1ALDH1A1CYP3A4HPGD | |
| Benzyl Isothiocyanate SCHEMBL28948292 | 0.90 | MIF (0.77) | MIFTRPA1ALDH1A1CYP3A4HPGD | |
| Benzyl Isothiocyanate SCHEMBL28996243 | 0.83 | MIF (0.49) | MIFTRPA1ALDH1A1CYP3A4HPGD | |
| Benzyl Isothiocyanate SCHEMBL27789925 | 0.82 | MIF (1.00) | MIFTRPA1ALDH1A1CYP3A4HPGD | |
| Benzyl Isothiocyanate SCHEMBL44145 | 0.82 | MIF (1.00) | MIFTRPA1ALDH1A1CYP3A4HPGD | |
| Benzyl Isothiocyanate SCHEMBL11877620 | 0.80 | MIF (0.80) | MIFTRPA1ALDH1A1CYP3A4HPGD | |
| Benzyl Isothiocyanate SCHEMBL28130423 | 0.80 | MIF (0.95) | MIFTRPA1ALDH1A1CYP3A4HPGD | |
| Benzyl Isothiocyanate SCHEMBL2143472 | 0.80 | MIF (0.95) | MIFTRPA1ALDH1A1CYP3A4HPGD | |
| Cadaverine Tartrate SCHEMBL14698352 | 0.78 | MIF (0.69) | MIFTRPA1ALDH1A1CYP3A4HPGD | |
| Benzyl Isothiocyanate SCHEMBL8442568 | 0.77 | MIF (0.80) | 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 4 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-0345723-B1 | Diethylenetriamine pentaacetic acid derivatives | NIHON MEDIPHYSICS CO LTD (JP) | 1994-05-25 | — | — | EP | disclosed |
| US-5250702-A | Nonradioactive carriers for radioactive metal elements | NIHON MEDI-PHYSICS CO., LTD. (JP) | 1993-10-05 | — | — | US | disclosed |
| US-5094950-A | Diagnostics | NIHON MEDI-PHYSICS CO., LTD. (JP) | 1992-03-10 | — | — | US | disclosed |
| EP-0345723-A2 | Diethylenetriamine pentaacetic acid derivatives | NIHON MEDI-PHYSICS CO., LTD. (JP) | 1989-12-13 | — | — | EP | disclosed |