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 16)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | MIF | P14174 | 4/20 | 0.49 |
| ▸ | TRPA1 | O75762 | 2/20 | 0.49 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.49 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.49 |
| ▸ | HPGD | P15428 | 1/20 | 0.49 |
| ▸ | SIGMAR1 | Q99720 | 4/20 | 0.38 |
| ▸ | KEAP1 | Q14145 | 5/20 | 0.38 |
| ▸ | NFE2L2 | Q16236 | 5/20 | 0.38 |
| ▸ | TSHR | P16473 | 2/20 | 0.36 |
| ▸ | TP53 | P04637 | 1/20 | 0.36 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.36 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.36 |
| ▸ | ALOX15 | P16050 | 1/20 | 0.36 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.36 |
| ▸ | NPC1 | O15118 | 1/20 | 0.35 |
| ▸ | RAB9A | P51151 | 1/20 | 0.35 |
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 SCHEMBL9397075 | 0.83 | MIF (0.67) | MIFTRPA1ALDH1A1CYP3A4HPGD | |
| Benzyl Isothiocyanate SCHEMBL27767110 | 0.80 | MIF (0.77) | MIFTRPA1ALDH1A1CYP3A4HPGD | |
| Benzyl Isothiocyanate SCHEMBL28948292 | 0.77 | MIF (0.77) | MIFTRPA1ALDH1A1CYP3A4HPGD | |
| Acetic Acid SCHEMBL8076704 | 0.75 | MEN1 (0.36) | HPGDSIGMAR1TSHRTP53CYP1A2 | |
| Acetic Acid SCHEMBL28168812 | 0.75 | GABRR1 (0.41) | SIGMAR1 | |
| Acetic Acid SCHEMBL28995037 | 0.73 | ANPEP (0.40) | ALDH1A1SIGMAR1TSHRTP53CYP1A2 | |
| Acetic Acid SCHEMBL8076703 | 0.72 | MIF (0.39) | MIFSIGMAR1TSHRTP53CYP1A2 | |
| Acetic Acid SCHEMBL27982197 | 0.71 | ANPEP (0.46) | ALDH1A1SIGMAR1TSHRTP53CYP1A2 | |
| Benzyl Isothiocyanate SCHEMBL44145 | 0.70 | MIF (1.00) | MIFTRPA1ALDH1A1CYP3A4HPGD | |
| Benzyl Isothiocyanate SCHEMBL27789925 | 0.70 | MIF (1.00) | 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 12 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-108137681-B | Optimized variants of anti-VEGF antibodies | 豪夫迈·罗氏有限公司 | 2024-06-18 | — | — | CN | disclosed |
| CN-110079599-B | Biomarkers and methods for treating PD-1 and PD-L1 related disorders | 豪夫迈·罗氏有限公司 | 2024-06-04 | — | — | CN | disclosed |
| CN-112004831-B | Anti-HLA-G antibodies and uses thereof | 豪夫迈·罗氏有限公司 | 2024-04-09 | — | — | CN | disclosed |
| CN-117088979-A | Anti-PD-L1 antibodies and variants | 上海复宏汉霖生物技术股份有限公司 | 2023-11-21 | — | — | CN | disclosed |
| CN-116987187-A | Optimized variants of anti-VEGF antibodies | 豪夫迈·罗氏有限公司 | 2023-11-03 | — | — | CN | disclosed |
| CN-116751298-A | anti-ROR 2 antibodies, antibody fragments and their immunoconjugates and uses thereof | 生物蛋白有限公司 | 2023-09-15 | — | — | CN | disclosed |
| CN-116731174-A | anti-ROR 2 antibodies, antibody fragments and their immunoconjugates and uses thereof | 生物蛋白有限公司 | 2023-09-12 | — | — | CN | disclosed |
| CN-108368510-B | Agonistic antibodies that specifically bind to human CD40 and methods of use | 詹森生物科技公司 | 2023-09-01 | — | — | CN | disclosed |
| CN-116196414-A | Compositions and methods for treating lupus nephritis | 豪夫迈·罗氏有限公司 | 2023-06-02 | — | — | CN | disclosed |
| CN-116082506-A | Glucocorticoid-induced tumor necrosis factor receptor (GITR) antibodies and methods of use thereof | 丹娜法伯癌症研究所公司 | 2023-05-09 | — | — | CN | disclosed |
| CN-109963589-B | anti-PD-L1 antibodies and variants | 上海复宏汉霖生物技术股份有限公司 | 2023-05-05 | — | — | CN | disclosed |
| CN-116059344-A | Antibodies that specifically bind to PD-1 and uses thereof | 詹森生物科技公司 | 2023-05-05 | — | — | CN | disclosed |