Known targets — ChEMBL curated mechanism
ADRA2AADRA2BADRA2CADRB2AGTR1AVPR1AAVPR1BAVPR2BDKRB2CALCRCHRNA3CHRNB4ESR1ESR2GHSRGNRHRGSC1HSPA8MALT1MC1RMC4RNOS1NOS2NOS3OPRK1OXTRRAMP1RAMP2RAMP3SCN5ASSTR1SSTR2SSTR3SSTR4SSTR5dacAdacBdacCfolPftsImrcAmrcBmrdArplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO
The experimentally established mechanism targets of Phenylhexyl 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 | |
|---|---|---|---|---|
| ▸ | SCN5A known ✓ | Q14524 | 1/20 | 0.46 |
| ▸ | NAAA | Q02083 | 6/20 | 0.81 |
| ▸ | MIF | P14174 | 4/20 | 0.81 |
| ▸ | KEAP1 | Q14145 | 7/20 | 0.60 |
| ▸ | NFE2L2 | Q16236 | 7/20 | 0.60 |
| ▸ | TRPA1 | O75762 | 1/20 | 0.59 |
| ▸ | CYP2E1 | P05181 | 1/20 | 0.59 |
| ▸ | CYP2A6 | P11509 | 1/20 | 0.59 |
| ▸ | HIF1A | Q16665 | 1/20 | 0.59 |
| ▸ | CYP2A13 | Q16696 | 1/20 | 0.59 |
| ▸ | EPAS1 | Q99814 | 1/20 | 0.59 |
| ▸ | MAOA | P21397 | 1/20 | 0.55 |
| ▸ | MAOB | P27338 | 1/20 | 0.55 |
| ▸ | MAPT | P10636 | 1/20 | 0.49 |
| ▸ | RXFP1 | Q9HBX9 | 1/20 | 0.49 |
| ▸ | SCN2A | Q99250 | 1/20 | 0.46 |
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 | |
|---|---|---|---|---|
| SCHEMBL17274357 | 0.90 | NAAA (1.00) | NAAAMIFKEAP1NFE2L2TRPA1 | |
| SCHEMBL17274355 | 0.90 | NAAA (1.00) | NAAAMIFKEAP1NFE2L2TRPA1 | |
| SCHEMBL17274466 | 0.90 | NAAA (1.00) | NAAAMIFKEAP1NFE2L2TRPA1 | |
| Phenylhexyl Isothiocyanate SCHEMBL7809 | 0.90 | NAAA (1.00) | NAAAMIFKEAP1NFE2L2TRPA1 | |
| SCHEMBL9493211 | 0.90 | NAAA (1.00) | NAAAMIFKEAP1NFE2L2TRPA1 | |
| SCHEMBL17274428 | 0.90 | NAAA (1.00) | NAAAMIFKEAP1NFE2L2TRPA1 | |
| Phenylbutyl Isothiocyanate SCHEMBL1526828 | 0.88 | MIF (1.00) | NAAAMIFKEAP1NFE2L2TRPA1 | |
| SCHEMBL1457110 | 0.83 | MIF (1.00) | NAAAMIFKEAP1NFE2L2TRPA1 | |
| SCHEMBL29126166 | 0.81 | MIF (0.81) | NAAAMIFKEAP1NFE2L2TRPA1 | |
| SCHEMBL330501 | 0.79 | MIF (0.81) | NAAAMIFKEAP1NFE2L2TRPA1 |
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-3034076-B1 | COMBINED APPLICATION OF ISOTHIOCYANATE COMPOUND AND ANTI-CANCER MEDICINE | JC WUXI COMPANY INC (CN) | 2020-09-30 | — | — | EP | disclosed |
| US-10010520-B2 | Combined application of isothiocyanate compound and anti-cancer medicine | JC (WUXI) COMPANY, INC. (CN) | 2018-07-03 | — | — | US | disclosed |
| US-20160250175-A1 | COMBINED APPLICATION OF ISOTHIOCYANATE COMPOUND AND ANTI-CANCER MEDICINE | JC (WUXI) COMPANY, INC. (CN) | 2016-09-01 | — | — | US | disclosed |
| EP-3034076-A1 | COMBINED APPLICATION OF ISOTHIOCYANATE COMPOUND AND ANTI-CANCER MEDICINE | JC (Wuxi) COMPANY, Inc. (CN) | 2016-06-22 | — | — | EP | disclosed |
Patent text — is the patent's own abstract consistent with the prediction?
For each of this compound's patents that has machine-readable text (2 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.
| Patent | Title | Text reads most about | Predicted target · text-rank |
|---|---|---|---|
| US-20160250175-A1 | COMBINED APPLICATION OF ISOTHIOCYANATE COMPOUND AND ANTI-CANCER MEDICINE | CHUK, KIT, MKI67 | SCN5A 1256/4885NAAA 3936/4885MIF 986/4885 |
| US-10010520-B2 | Combined application of isothiocyanate compound and anti-cancer medicine | CHUK, KIT, MKI67 | SCN5A 1256/4885NAAA 3936/4885MIF 986/4885 |
“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.