SCHEMBL9998537

SCHEMBL9998537

CC/C=C(\CCC)C(OC(C)=O)OC(C)=O

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.39
CHRM2 P08172 1/20 0.39
CHRM4 P08173 1/20 0.39
CHRM1 P11229 1/20 0.39
TBXA2R P21731 1/20 0.39
SMN1; SMN2 Q16637 2/20 0.38
GALR3 O60755 1/20 0.38
MAPT P10636 1/20 0.38
BLM P54132 1/20 0.38
LMNA P02545 3/20 0.33
ALDH1A1 P00352 2/20 0.33
PRKCA P17252 2/20 0.33
ALOX15 P16050 1/20 0.32
CES2 O00748 1/20 0.32
CES1 P23141 1/20 0.32
FFAR3 O14843 1/20 0.31
HDAC3 O15379 1/20 0.31
HDAC1 Q13547 1/20 0.31
HDAC2 Q92769 1/20 0.31
HDAC8 Q9BY41 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
SCHEMBL9998538 1.00 TSHR (0.39) TSHRCHRM2CHRM4CHRM1TBXA2R
SCHEMBL9997143 0.86 CYP3A4 (0.40) TSHRCHRM2CHRM4CHRM1TBXA2R
SCHEMBL9997141 0.86 CYP3A4 (0.40) TSHRCHRM2CHRM4CHRM1TBXA2R
SCHEMBL9997689 0.83 TSHR (0.42) TSHRCHRM2CHRM4CHRM1TBXA2R
SCHEMBL9997687 0.83 TSHR (0.42) TSHRCHRM2CHRM4CHRM1TBXA2R
SCHEMBL9997873 0.83 TSHR (0.42) TSHRCHRM2CHRM4CHRM1TBXA2R
SCHEMBL9997871 0.83 TSHR (0.42) TSHRCHRM2CHRM4CHRM1TBXA2R
SCHEMBL9997544 0.83 LMNA (0.38) TSHRLMNAALDH1A1PRKCA
SCHEMBL9997542 0.83 LMNA (0.38) TSHRLMNAALDH1A1PRKCA
SCHEMBL9997623 0.82 EP300 (0.42) MAPTBLMLMNAALDH1A1PRKCA

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 TSHR 621/4885CHRM2 1299/4885CHRM4 2767/4885

“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.