Isothiocyanate

Isothiocyanate

SCHEMBL17289573

N=C=S.S=C=NCC1CCCC(CN=C=S)C1

nearest known ligand 0.32

Full drug profile on Sugi Atlas →

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
KEAP1 Q14145 2/20 0.32
NFE2L2 Q16236 2/20 0.32
NAAA Q02083 1/20 0.31

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
SCHEMBL941091 0.93 KEAP1 (0.34) KEAP1NFE2L2NAAA
SCHEMBL11053867 0.84
SCHEMBL6538414 0.79
SCHEMBL6510103 0.77
(Isothiocyanatomethyl)Cyclohexane SCHEMBL1448756 0.77 KEAP1 (0.42) KEAP1NFE2L2NAAA
Methane SCHEMBL4900676 0.75
SCHEMBL26614265 0.73 APLNR (0.36) KEAP1NFE2L2NAAA
SCHEMBL569528 0.73
SCHEMBL2143495 0.73 APLNR (0.36) KEAP1NFE2L2NAAA
SCHEMBL20462167 0.73 ALDH1A1 (0.31)

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.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20150344613-A1 POLYTHIOUREA COMPOSITIONS AND METHODS OF USE EMPIRE TECHNOLOGY DEVELOPMENT LLC (US) 2015-12-03 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 (1 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-20150344613-A1 POLYTHIOUREA COMPOSITIONS AND METHODS OF USE PNMT, SRM, PUF60 KEAP1 865/4885NFE2L2 2596/4885NAAA 936/4885

“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.