SCHEMBL9998540

SCHEMBL9998540

CC(=O)OC(OC(C)=O)C(C)=Cc1ccc(C(C)C)cc1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 4/20 0.45
MAPK1 P28482 1/20 0.45
TYR P14679 1/20 0.44
ALDH1A1 P00352 7/20 0.40
SMN1; SMN2 Q16637 5/20 0.40
LMNA P02545 2/20 0.40
RAB9A P51151 5/20 0.39
HPGD P15428 3/20 0.39
MAPT P10636 3/20 0.39
L3MBTL1 Q9Y468 1/20 0.39
NPC1 O15118 3/20 0.39
POLB P06746 1/20 0.39
EGFR P00533 1/20 0.37
TRPV1 Q8NER1 1/20 0.36
PTGS1 P23219 1/20 0.36
PTGS2 P35354 1/20 0.36
GRIN2D O15399 1/20 0.36
GRIN3B O60391 1/20 0.36
GRIN1 Q05586 1/20 0.36
GRIN2A Q12879 1/20 0.36

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
SCHEMBL9997470 0.85 CYP2C9 (0.46) ALDH1A1PTGS2
SCHEMBL9997468 0.85 CYP2C9 (0.46) ALDH1A1PTGS2
SCHEMBL9998420 0.84 KDM4E (0.42) KDM4EMAPK1TYRALDH1A1SMN1; SMN2
SCHEMBL9997500 0.84 ALDH1A1 (0.44) KDM4EMAPK1TYRALDH1A1SMN1; SMN2
SCHEMBL9998433 0.83 LMNA (0.41) KDM4EALDH1A1SMN1; SMN2LMNARAB9A
SCHEMBL9998434 0.83 LMNA (0.41) KDM4EALDH1A1SMN1; SMN2LMNARAB9A
SCHEMBL9997778 0.81 ALDH1A1 (0.38) KDM4ETYRALDH1A1SMN1; SMN2LMNA
SCHEMBL9998505 0.81 ALDH1A1 (0.46) KDM4EMAPK1TYRALDH1A1SMN1; SMN2
SCHEMBL9997796 0.81 MEN1 (0.45) ALDH1A1LMNAMAPTPTGS2
SCHEMBL9997472 0.81 KMT2A (0.45) KDM4EMAPK1ALDH1A1SMN1; SMN2LMNA

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 KDM4E 3266/4885MAPK1 1707/4885TYR 448/4885

“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.