SCHEMBL9899423

SCHEMBL9899423

CNc1cc(N2CCC(F)(F)C2)c(C(=O)NC2CCC(C(F)(F)F)CC2)cc1[N+](=O)[O-]

nearest known ligand 0.46

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
PTGES O14684 13/20 0.46
POLB P06746 1/20 0.38
ALDH1A1 P00352 2/20 0.37
CNR1 P21554 1/20 0.36
CNR2 P34972 1/20 0.36
DPP4 P27487 1/20 0.35
DPP7 Q9UHL4 1/20 0.35
MAPT P10636 1/20 0.34
HTT P42858 1/20 0.34
SMN1; SMN2 Q16637 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
SCHEMBL9899421 1.00 PTGES (0.46) PTGESPOLBALDH1A1CNR1CNR2
SCHEMBL9944746 0.90 POLB (0.39) PTGESPOLBALDH1A1DPP4DPP7
SCHEMBL9898474 0.86 PTGES (0.48) PTGESDPP4DPP7
SCHEMBL9899349 0.86 PTGES (0.43) PTGESPOLBALDH1A1
SCHEMBL9898477 0.86 PTGES (0.48) PTGESDPP4DPP7
SCHEMBL9899352 0.86 PTGES (0.43) PTGESPOLBALDH1A1
SCHEMBL9946607 0.84 PTGES (0.43) PTGESPOLBALDH1A1
SCHEMBL9944819 0.83 ALDH1A1 (0.41) PTGESPOLBALDH1A1MAPT
SCHEMBL9947086 0.81 ALDH1A1 (0.46) POLBALDH1A1HTT
SCHEMBL9944901 0.80 ALDH1A1 (0.41) PTGESPOLBALDH1A1MAPTHTT

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 3/4885POLB 2315/4885ALDH1A1 126/4885

“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.