SCHEMBL9899130

SCHEMBL9899130

CNc1cc(N(C)CC#N)c(C(=O)NC2CCC(C(F)(F)F)CC2)cc1N

nearest known ligand 0.48

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
PTGES O14684 18/20 0.48
IRAK4 Q9NWZ3 1/20 0.33
S100A4 P26447 1/20 0.33

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
SCHEMBL9899126 1.00 PTGES (0.48) PTGESIRAK4S100A4
SCHEMBL9899028 0.91 PTGES (0.48) PTGESS100A4
SCHEMBL9899024 0.91 PTGES (0.48) PTGESS100A4
SCHEMBL9944782 0.88 RAB9A (0.42) PTGESS100A4
SCHEMBL9947009 0.87 PTGES (0.48) PTGESS100A4
SCHEMBL9946603 0.87 PTGES (0.48) PTGESS100A4
SCHEMBL9946861 0.87 PTGES (0.48) PTGESS100A4
SCHEMBL9946737 0.86 PTGES (0.48) PTGESIRAK4
SCHEMBL9946827 0.86 PTGES (0.48) PTGESS100A4
SCHEMBL9898567 0.85 PTGES (0.46) PTGESIRAK4

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-8674113-B2 Compounds BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-03-18 US disclosed
US-20120149676-A1 NOVEL COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-06-14 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-20120149676-A1 NOVEL COMPOUNDS PTGS1, PTGER1, PTGES PTGES 3/4885IRAK4 1338/4885S100A4 1819/4885

“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.