Isothiocyanate

Isothiocyanate

SCHEMBL6154259

FC(F)(F)c1cccc(Oc2ccccc2)c1.N=C=S

nearest known ligand 0.61

Full drug profile on Sugi Atlas →

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
L3MBTL1 Q9Y468 3/20 0.48
NR3C1 P04150 1/20 0.48
PGR P06401 1/20 0.48
AR P10275 1/20 0.48
ESR2 Q92731 1/20 0.48
CYP1A2 P05177 1/20 0.48
CYP2C9 P11712 1/20 0.48
CYP2C19 P33261 1/20 0.48
NPSR1 Q6W5P4 1/20 0.48
LTA4H P09960 1/20 0.47
ABCG2 Q9UNQ0 1/20 0.47
ADORA2A P29274 1/20 0.46
MAPK14 Q16539 1/20 0.45
TLR8 Q9NR97 1/20 0.44
TLR7 Q9NYK1 1/20 0.44
KIF11 P52732 1/20 0.44
PPARG P37231 1/20 0.43
PPARA Q07869 1/20 0.43
LRRK2 Q5S007 1/20 0.43
TEAD1 P28347 1/20 0.43

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
SCHEMBL9546526 0.89 L3MBTL1 (0.55) L3MBTL1NR3C1PGRARESR2
SCHEMBL27579381 0.84 LTA4H (0.59) L3MBTL1NR3C1PGRARESR2
SCHEMBL9798371 0.84 LTA4H (0.54) L3MBTL1NR3C1PGRARESR2
SCHEMBL6154254 0.80 LTA4H (0.47) L3MBTL1NR3C1PGRARESR2
SCHEMBL8636569 0.78 TSHR (0.48) L3MBTL1NR3C1PGRARESR2
Trifluoromethylbenzene SCHEMBL6154213 0.78 TSHR (0.70) KIF11ALDH1A1TSHRSMN1; SMN2GAA
SCHEMBL6153536 0.77 LTA4H (0.47) L3MBTL1NR3C1PGRARESR2
SCHEMBL11404878 0.77 MAOB (0.48) L3MBTL1NR3C1PGRARESR2
SCHEMBL29723532 0.76 LTA4H (0.52) L3MBTL1NR3C1PGRARESR2
SCHEMBL13809396 0.76 LTA4H (0.52) L3MBTL1NR3C1PGRARESR2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20050065118-A1 Organosulfur inhibitors of tyrosine phosphatases METABASIS THERAPEUTICS, INC. 2005-03-24 US disclosed
EP-1446110-A2 ORGANOSULFUR INHIBITORS OF TYROSINE PHOSPHATASES Structural Bioinformatics Inc. (US) 2004-08-18 EP disclosed
WO-2003032916-A2 ORGANOSULFUR INHIBITORS OF TYROSINE PHOSPHATASES STRUCTURAL BIOINFORMATICS INC. (US) 2003-04-24 WO 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-20050065118-A1 Organosulfur inhibitors of tyrosine phosphatases PTPRS, PTPRJ, PTPRCAP L3MBTL1 279/4885NR3C1 2000/4885PGR 4533/4885

“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.