SCHEMBL9998245

SCHEMBL9998245

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

nearest known ligand 0.38

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
TRPV1 Q8NER1 2/20 0.38
ACHE P22303 3/20 0.38
KCNH2 Q12809 1/20 0.36
HDAC8 Q9BY41 4/20 0.35
HDAC4 P56524 1/20 0.35
HDAC2 Q92769 1/20 0.35
HMGCR P04035 1/20 0.35
CYP26A1 O43174 1/20 0.34
CYP26B1 Q9NR63 1/20 0.34
RXRA P19793 1/20 0.34
RXRB P28702 1/20 0.34
HDAC3 O15379 1/20 0.34
HDAC6 Q9UBN7 1/20 0.34
NR1H4 Q96RI1 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
SCHEMBL9998244 1.00 TRPV1 (0.38) TRPV1ACHEKCNH2HDAC8HDAC4
SCHEMBL9998147 0.90 TRPV1 (0.37) TRPV1ACHEKCNH2HDAC8HDAC4
SCHEMBL9998148 0.90 TRPV1 (0.37) TRPV1ACHEKCNH2HDAC8HDAC4
SCHEMBL9998345 0.85 CYP26A1 (0.41) TRPV1ACHEKCNH2CYP26A1CYP26B1
SCHEMBL9998346 0.85 CYP26A1 (0.41) TRPV1ACHEKCNH2CYP26A1CYP26B1
SCHEMBL9997833 0.85 TRPV1 (0.40) TRPV1ACHEHDAC8HDAC4HDAC2
SCHEMBL9997834 0.85 TRPV1 (0.40) TRPV1ACHEHDAC8HDAC4HDAC2
SCHEMBL9998246 0.85 CYP1A2 (0.42) TRPV1NR1H4
SCHEMBL9998247 0.85 CYP1A2 (0.42) TRPV1NR1H4
SCHEMBL9997706 0.84 TRPV1 (0.38) TRPV1ACHEHDAC8HDAC4HDAC2

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 TRPV1 2954/4885ACHE 3512/4885KCNH2 1143/4885

“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.