SCHEMBL9997456

SCHEMBL9997456

CCCC(=Cc1cccc(C(C)C)c1)C(OC(C)=O)OC(C)=O

nearest known ligand 0.35

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PPARG P37231 2/20 0.35
ALDH1A1 P00352 6/20 0.35
SMN1; SMN2 Q16637 4/20 0.35
KDM4E B2RXH2 4/20 0.35
CYP3A4 P08684 3/20 0.35
HDAC4 P56524 2/20 0.35
HDAC8 Q9BY41 2/20 0.35
MDM4 O15151 1/20 0.35
CA1 P00915 1/20 0.35
CA2 P00918 1/20 0.35
TP53 P04637 1/20 0.35
MAPT P10636 1/20 0.35
TYR P14679 1/20 0.35
HPGD P15428 1/20 0.35
ALOX15 P16050 1/20 0.35
ALOX12 P18054 1/20 0.35
CA5A P35218 1/20 0.35
HTT P42858 1/20 0.35
MDM2 Q00987 1/20 0.35
CA9 Q16790 1/20 0.35

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
SCHEMBL9997644 0.89 PPARG (0.37) PPARGALDH1A1SMN1; SMN2KDM4ECYP3A4
SCHEMBL9997909 0.85 HDAC4 (0.39) ALDH1A1SMN1; SMN2KDM4EHDAC4HDAC8
SCHEMBL9998290 0.85 LMNA (0.39) ALDH1A1SMN1; SMN2KDM4ETP53MAPT
SCHEMBL9998288 0.85 LMNA (0.39) ALDH1A1SMN1; SMN2KDM4ETP53MAPT
SCHEMBL9997907 0.85 HDAC4 (0.39) ALDH1A1SMN1; SMN2KDM4EHDAC4HDAC8
SCHEMBL9998027 0.84 CYP1A2 (0.40) ALDH1A1KDM4EMAPTHPGDALOX15
SCHEMBL9997774 0.84 MAPT (0.46) ALDH1A1TP53MAPTLMNAGLO1
SCHEMBL9997570 0.84 SLC6A19 (0.45) ALDH1A1MAPTHTTLMNACYP1A2
SCHEMBL9998028 0.84 CYP1A2 (0.40) ALDH1A1KDM4EMAPTHPGDALOX15
SCHEMBL9997776 0.84 MAPT (0.46) ALDH1A1TP53MAPTLMNAGLO1

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 PPARG 2160/4885ALDH1A1 160/4885SMN1; SMN2 3151/4885

“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.