SCHEMBL9998524

SCHEMBL9998524

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

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 8/20 0.42
LMNA P02545 1/20 0.42
HSD17B10 Q99714 1/20 0.42
TSHR P16473 2/20 0.35
FAAH O00519 1/20 0.35
ALOX15 P16050 2/20 0.33
TDP1 Q9NUW8 1/20 0.32
CHRM5 P08912 2/20 0.31
CHRM1 P11229 2/20 0.31
CHRM3 P20309 2/20 0.31
PGR P06401 1/20 0.31
CHRM2 P08172 1/20 0.31
CHRM4 P08173 1/20 0.31
HTR1A P08908 1/20 0.31
CHRNB2 P17787 1/20 0.31
TBXA2R P21731 1/20 0.31
CHRNB4 P30926 1/20 0.31
CHRNA3 P32297 1/20 0.31
CHRNA7 P36544 1/20 0.31
CHRNA4 P43681 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
SCHEMBL9998523 1.00 ALDH1A1 (0.42) ALDH1A1LMNAHSD17B10TSHRFAAH
SCHEMBL9997557 0.83 ALDH1A1 (0.39) ALDH1A1LMNAHSD17B10TSHRFAAH
SCHEMBL9997945 0.83 ALDH1A1 (0.39) ALDH1A1LMNAHSD17B10TSHRFAAH
SCHEMBL9997946 0.83 ALDH1A1 (0.39) ALDH1A1LMNAHSD17B10TSHRFAAH
SCHEMBL9997560 0.83 ALDH1A1 (0.39) ALDH1A1LMNAHSD17B10TSHRFAAH
SCHEMBL9998249 0.82 ALDH1A1 (0.46) ALDH1A1LMNAHSD17B10TSHRFAAH
SCHEMBL9998251 0.82 ALDH1A1 (0.46) ALDH1A1LMNAHSD17B10TSHRFAAH
SCHEMBL9998134 0.80 ALDH1A1 (0.45) ALDH1A1LMNAHSD17B10TSHRFAAH
Alcohol SCHEMBL5961368 0.80 ALDH1A1 (0.37) ALDH1A1LMNAHSD17B10TSHRFAAH
SCHEMBL9998136 0.80 ALDH1A1 (0.45) ALDH1A1LMNAHSD17B10TSHRFAAH

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-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
US-3949007-A METAL HYDROXIDE OR ALKOXIDE CATALYST BAYER AKTIENGESELLSCHAFT (DT) 1976-04-06 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.