Isothiocyanate

Isothiocyanate

SCHEMBL11244049

CN1CCCC1CN.N=C=S

nearest known ligand 0.42

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Predicted protein targets (top 1)

geneUniProtsupporting neighboursconfidence
CYP1A2 P05177 1/20 0.39

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
SCHEMBL1371466 0.88
SCHEMBL1621133 0.88
SCHEMBL172961 0.88
Hydrochloric Acid SCHEMBL30578093 0.86 CYP1A2 (0.45) CYP1A2
Hydrochloric Acid SCHEMBL34475098 0.86 CYP1A2 (0.45) CYP1A2
SCHEMBL481886 0.81
SCHEMBL6778239 0.81
SCHEMBL4379139 0.79 CYP1A2 (0.59) CYP1A2
SCHEMBL10867662 0.77 CYP1A2 (0.39) CYP1A2
SCHEMBL34473209 0.75

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-4364867-A URINARY SYSTEM DISORDERS SOCIETE D'ETUDES SCIENTIFIQUES ET INDUSTRIELLES DE L'ILE DE FRANCE (FR) 1982-12-21 US disclosed
US-4263316-A ANTISPASMODIC, FOR URINARY DISORDERS SOCIETE D'ETUDES SCIENTIFIQUES ET INDUSTRIELLES DE L'ILE DE FRANCE (FR) 1981-04-21 US disclosed