SCHEMBL2054544

SCHEMBL2054544

[C-]#[N+]C1=Cc2cc(OC(F)(F)F)ccc2OC1

nearest known ligand 0.42

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
PTGS1 P23219 2/20 0.42
PTGS2 P35354 2/20 0.42
ALOX5 P09917 12/20 0.35
ALOX12 P18054 2/20 0.33
CA12 O43570 1/20 0.33
CA9 Q16790 1/20 0.33
GPR3 P46089 1/20 0.33
MTNR1A P48039 1/20 0.33
CHRM5 P08912 1/20 0.32
MAOB P27338 1/20 0.32

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
SCHEMBL1211173 0.75 PTGS1 (0.42) PTGS1PTGS2ALOX5CA12CA9
SCHEMBL1208429 0.74 PTGS1 (0.56) PTGS1PTGS2ALOX5ALOX12CA12
SCHEMBL31560396 0.73 PTGS1 (0.49) PTGS1PTGS2ALOX5ALOX12MTNR1A
SCHEMBL14775775 0.72 PTGS1 (0.51) PTGS1PTGS2ALOX5ALOX12MTNR1A
SCHEMBL7293216 0.69 PTGS1 (0.41) PTGS1PTGS2CA12CA9GPR3
SCHEMBL4071987 0.63 CHRM5 (0.37) PTGS1PTGS2CA12CA9GPR3
SCHEMBL704966 0.63 MMP12 (0.55)
SCHEMBL6757684 0.60 KIF11 (0.50)
SCHEMBL7301080 0.60 PTGS1 (0.39) PTGS1PTGS2CA12CA9GPR3
SCHEMBL7289915 0.60 GPR3 (0.38) PTGS1PTGS2CA12CA9GPR3

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-20130045973-A1 AMIDE DERIVATIVES AS ION-CHANNEL LIGANDS AND PHARMACEUTICAL COMPOSITIONS AND METHODS OF USING THE SAME EVOTEC AG 2013-02-21 US disclosed
US-8163901-B2 Amide derivatives as ion-channel ligands and pharmaceutical compositions and methods of using the same EVOTEC AG (DE) 2012-04-24 US disclosed
US-20110028465-A1 AMIDE DERIVATIVES AS ION-CHANNEL LIGANDS AND PHARMACEUTICAL COMPOSITIONS AND METHODS OF USING THE SAME EVOTEC AG (DE) 2011-02-03 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 (2 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-20130045973-A1 AMIDE DERIVATIVES AS ION-CHANNEL LIGANDS AND PHARMACEUTICAL COMPOSITIONS AND METHODS OF USING THE SAME TRPV1, TRPA1, TRPV2 PTGS1 186/4885PTGS2 209/4885ALOX5 330/4885
US-20110028465-A1 AMIDE DERIVATIVES AS ION-CHANNEL LIGANDS AND PHARMACEUTICAL COMPOSITIONS AND METHODS OF USING THE SAME TRPV1, TRPA1, TRPV2 PTGS1 186/4885PTGS2 209/4885ALOX5 330/4885

“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.