Allyl Isothiocyanate

Allyl Isothiocyanate

SCHEMBL900655

C=CCN=C=S.C=CCN=C=S

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Full drug profile on Sugi Atlas →

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
TRPA1 O75762 7/20 1.00
CYP3A4 P08684 1/20 1.00
MIF P14174 1/20 1.00
TSHR P16473 1/20 1.00

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.

Compoundsimilaritytop predictedshared targets
Allyl Isothiocyanate SCHEMBL41581 1.00
Allyl Isothiocyanate SCHEMBL9446554 0.97
Allyl Isothiocyanate SCHEMBL29036465 0.97
Allyl Isothiocyanate SCHEMBL30306280 0.97
Allyl Isothiocyanate SCHEMBL9446558 0.97
Allyl Isothiocyanate SCHEMBL1091916 0.94
Allyl Isothiocyanate SCHEMBL27597400 0.92 TRPA1 (0.84) TRPA1CYP3A4MIFTSHR
Allyl Isothiocyanate SCHEMBL704136 0.92
Allyl Isothiocyanate SCHEMBL6049850 0.89 TRPA1 (0.80) TRPA1CYP3A4MIFTSHR
Allyl Isothiocyanate SCHEMBL27969459 0.87 TRPA1 (0.76) TRPA1CYP3A4MIFTSHR

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 14 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-11062794-B2 Olfactory signature and odorant mixture having the same YEDA RESEARCH AND DEVELOPMENT CO. LTD. (IL) 2021-07-13 US disclosed
EP-3510867-A1 ANTIMICROBIAL POLYMER BASF SE (DE) 2019-07-17 EP disclosed
US-20190133125-A1 ANTIMICROBIAL POLYMER BASF SE (DE) 2019-05-09 US disclosed
US-20180253534-A1 OLFACTORY SIGNATURE AND ODORANT MIXTURE HAVING THE SAME YEDA RESEARCH AND DEVELOPMENT CO. LTD. (IL) 2018-09-06 US disclosed
EP-3334280-A1 ANTIMICROBIAL POLYMER BASF SE (DE) 2018-06-20 EP disclosed
CN-107920522-A Anti-microbial polymer 巴斯夫欧洲公司 2018-04-17 CN disclosed
WO-2017025433-A1 ANTIMICROBIAL POLYMER BASF SE (DE) 2017-02-16 WO disclosed
CN-102984937-B Antibacterial composition TAKASAGO INTERNATIONAL CORP. (JP) 2015-08-19 CN disclosed
EP-2621462-A1 ORAL CARE COMPOSITIONS WITH IMPROVED FLAVOR The Procter and Gamble Company (US) 2013-08-07 EP disclosed
CN-102984937-A antibacterial composition TAKASAGO PERFUMERY CO LTD 2013-03-20 CN disclosed
WO-2013035070-A1 OLFACTORY SIGNATURE AND ODORANT MIXTURE HAVING THE SAME YEDA RESEARCH AND DEVELOPMENT CO. LTD. (IL) 2013-03-14 WO disclosed
WO-2012044728-A1 ORAL CARE COMPOSITIONS WITH IMPROVED FLAVOR THE PROCTER & GAMBLE COMPANY (US) 2012-04-05 WO disclosed
CN-102307477-A Adjuvant compositions and methods of use EPITOGENESIS INC 2012-01-04 CN disclosed
US-20080027129-A1 Administration of 3H-1, 2-dithiole-3-thione, anethole dithiolethione, sulforaphane, phenethyl isothiocyanate, 6-(methylsulfinyl)hexyl isothiocyanate and allyl isothiocyanate for the treatment of canities L'OREAL (FR) 2008-01-31 US 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.

PatentTitleText reads most aboutPredicted target · text-rank
US-20190133125-A1 ANTIMICROBIAL POLYMER C9, PM20D2, DDC TRPA1 145/4885CYP3A4 3821/4885MIF 849/4885
US-20080027129-A1 Administration of 3H-1, 2-dithiole-3-thione, anethole dithiolethione, sulforaphane, phenethyl isothiocyanate, 6-(methylsulfinyl)hexyl isothiocyanate and allyl isothiocyanate for the treatment of canities TST, CTH, NOTUM TRPA1 446/4885CYP3A4 2084/4885MIF 4457/4885

“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.