SCHEMBL9899449

SCHEMBL9899449

CNc1c([N+](=O)[O-])cc(C(=O)NC2CCC(C(F)(F)F)CC2)c(N2CCC(F)C2)c1F

nearest known ligand 0.39

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
PTGES O14684 12/20 0.39
ALDH1A1 P00352 2/20 0.37
POLB P06746 2/20 0.36
MAPT P10636 1/20 0.36
TDP1 Q9NUW8 1/20 0.36
LIPG Q9Y5X9 1/20 0.34
CYP2C9 P11712 1/20 0.34
CYP2C19 P33261 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
SCHEMBL9899446 1.00 PTGES (0.39) PTGESALDH1A1POLBMAPTTDP1
SCHEMBL9944797 0.90 ALDH1A1 (0.39) ALDH1A1POLBMAPTCYP2C9CYP2C19
SCHEMBL9899095 0.85 PTGES (0.40) PTGESLIPG
SCHEMBL9899092 0.85 PTGES (0.40) PTGESLIPG
SCHEMBL9898930 0.84 ALDH1A1 (0.45) PTGESALDH1A1POLB
SCHEMBL9898933 0.84 ALDH1A1 (0.45) PTGESALDH1A1POLB
SCHEMBL9899058 0.80 PTGES (0.38) PTGESALDH1A1POLBMAPTTDP1
SCHEMBL9899055 0.80 PTGES (0.38) PTGESALDH1A1POLBMAPTTDP1
SCHEMBL9899057 0.80 PTGES (0.38) PTGESALDH1A1POLBMAPTTDP1
SCHEMBL9899349 0.78 PTGES (0.43) PTGESALDH1A1POLB

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 3/4885ALDH1A1 126/4885POLB 2315/4885

“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.