SCHEMBL9998000

SCHEMBL9998000

CCC=C(COC(C)=O)C(C)C

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.41
LMNA P02545 1/20 0.41
HSD17B10 Q99714 1/20 0.41
ALOX15 P16050 2/20 0.38
CHRM1 P11229 3/20 0.34
CHRM5 P08912 2/20 0.34
CHRM3 P20309 2/20 0.34
CHRM2 P08172 2/20 0.34
CHRM4 P08173 2/20 0.34
TBXA2R P21731 2/20 0.34
TSHR P16473 2/20 0.34
SMN1; SMN2 Q16637 2/20 0.34
PGR P06401 1/20 0.34
HTR1A P08908 1/20 0.34
CHRNB2 P17787 1/20 0.34
CHRNB4 P30926 1/20 0.34
CHRNA3 P32297 1/20 0.34
CHRNA7 P36544 1/20 0.34
CHRNA4 P43681 1/20 0.34
CHRNA10 Q9GZZ6 1/20 0.34

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
SCHEMBL9998058 0.84 ALOX15 (0.40) ALDH1A1LMNAHSD17B10ALOX15TSHR
SCHEMBL3504689 0.82 ALOX15 (0.37) ALDH1A1LMNAHSD17B10ALOX15TSHR
SCHEMBL9997707 0.81 ALDH1A1 (0.44) ALDH1A1LMNAHSD17B10ALOX15FAAH
SCHEMBL9997723 0.80 ALDH1A1 (0.40) ALDH1A1LMNAHSD17B10ALOX15CHRM1
SCHEMBL9997807 0.80 FAAH (0.44) ALDH1A1ALOX15FAAHPTPN1
SCHEMBL9998467 0.78 FAAH (0.46) ALDH1A1FAAHPTPN1
SCHEMBL9998322 0.78 FAAH (0.46) ALDH1A1FAAHPTPN1
SCHEMBL1572600 0.76 ALDH1A1 (0.46) ALDH1A1LMNAHSD17B10ALOX15CHRM1
SCHEMBL1572599 0.76 ALDH1A1 (0.46) ALDH1A1LMNAHSD17B10ALOX15CHRM1
SCHEMBL11202334 0.76 ALDH1A1 (0.46) ALDH1A1LMNAHSD17B10ALOX15CHRM1

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 ALDH1A1 160/4885LMNA 3752/4885HSD17B10 317/4885

“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.