Isothiocyanate

Isothiocyanate

SCHEMBL27713014

N=C=S.O=S(=O)(O)C1(S(=O)(=O)O)C=CC=CC1C=Cc1ccccc1

nearest known ligand 0.32

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Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
HSP90AA1 P07900 2/20 0.32
MAPK1 P28482 1/20 0.32
SMN1; SMN2 Q16637 1/20 0.32
LMNA P02545 1/20 0.30
PPARG P37231 1/20 0.30
NFE2L2 Q16236 1/20 0.30

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
Isothiocyanate SCHEMBL27647179 1.00 HSP90AA1 (0.32) HSP90AA1MAPK1SMN1; SMN2LMNAPPARG
SCHEMBL4636573 0.92 LMNA (0.33) HSP90AA1MAPK1SMN1; SMN2LMNAPPARG
Hydrochloric Acid SCHEMBL28059316 0.91 LMNA (0.33) HSP90AA1MAPK1SMN1; SMN2LMNAPPARG
Ammonia Solution, Strong SCHEMBL27541097 0.91 LMNA (0.33) HSP90AA1MAPK1SMN1; SMN2LMNAPPARG
SCHEMBL28006500 0.90 KDM4E (0.31) HSP90AA1MAPK1SMN1; SMN2LMNA
Hydrogen Sulfide SCHEMBL27682700 0.89 CTSK (0.31) LMNA
Cyanate SCHEMBL27727518 0.88 CTSK (0.31)
SCHEMBL27749778 0.83 KDM4E (0.30) LMNA
SCHEMBL27994185 0.81 KDM4E (0.32) LMNA
Phenylurea SCHEMBL27582403 0.80 MAPT (0.39) SMN1; SMN2LMNAPPARG

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
CN-105907718-A Resonance Energy Transfer Assay With Cleavage Sequence And Spacer 拜奥麦迪逊公司 2016-08-31 CN disclosed
CN-101124472-A Sensor constructs and detection methods UNIV HAWAII (US) 2008-02-13 CN disclosed