SCHEMBL9997162

SCHEMBL9997162

CC(=O)OC/C=C/c1ccc2ccccc2c1

nearest known ligand 0.49

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
PTGS1 P23219 1/20 0.49
HDAC1 Q13547 1/20 0.48
HDAC8 Q9BY41 1/20 0.48
APP P05067 1/20 0.47
MAPT P10636 1/20 0.47
GRIK1 P39086 1/20 0.47
GRIK2 Q13002 1/20 0.47
GRIK3 Q13003 1/20 0.47
NQO2 P16083 2/20 0.46
RELA Q04206 1/20 0.46
CNR2 P34972 1/20 0.45
PPARA Q07869 1/20 0.45

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
SCHEMBL7649080 1.00 PTGS1 (0.49) PTGS1HDAC1HDAC8APPMAPT
SCHEMBL28469494 0.88 PTGS1 (0.51) PTGS1HDAC1HDAC8APPMAPT
SCHEMBL28469496 0.86 RELA (0.51) PTGS1HDAC1HDAC8APPMAPT
SCHEMBL28517754 0.85 APP (0.51) PTGS1HDAC1HDAC8APPMAPT
SCHEMBL4758139 0.81 HDAC1 (0.52) PTGS1HDAC1HDAC8APPMAPT
SCHEMBL29600 0.80 MMP1 (0.54) MAPT
SCHEMBL29599 0.80 MMP1 (0.54) MAPT
SCHEMBL1867133 0.80 MMP1 (0.54) MAPT
SCHEMBL12123424 0.80 MMP1 (0.54) MAPT
SCHEMBL6301196 0.80 KDM4E (0.60) MAPTPPARA

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-8558012-B2 2-fluoro-1,3-benzodithiol 1,1,3,3-tetraoxide derivative, production method thereof, and production method of monofluoromethyl group-containing compound using the same NAGOYA INSTITUTE OF TECHNOLOGY (JP) 2013-10-15 US disclosed
US-20110319637-A1 2-FLUORO-1,3-BENZODITHIOL 1,1,3,3-TETRAOXIDE DERIVATIVE, PRODUCTION METHOD THEREOF, AND PRODUCTION METHOD OF MONOFLUOROMETHYL GROUP-CONTAINING COMPOUND USING THE SAME NAGOYA INSTITUTE OF TECHNOLOGY (JP) 2011-12-29 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-20110319637-A1 2-FLUORO-1,3-BENZODITHIOL 1,1,3,3-TETRAOXIDE DERIVATIVE, PRODUCTION METHOD THEREOF, AND PRODUCTION METHOD OF MONOFLUOROMETHYL GROUP-CONTAINING COMPOUND USING THE SAME CBR1, CYP1B1, CYP2F1 PTGS1 683/4885HDAC1 1296/4885HDAC8 3687/4885

“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.