SCHEMBL13731119

SCHEMBL13731119

CC(C(=O)OCCOCCO[N+](=O)[O-])c1ccc2cc(CO)ccc2c1

nearest known ligand 0.53

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
▸ PTGS2 P35354 8/20 0.53
▸ PTGS1 P23219 3/20 0.53
▸ AKR1C3 P42330 1/20 0.41
▸ AKR1C2 P52895 1/20 0.41
▸ LMNA P02545 1/20 0.38
▸ MAPT P10636 1/20 0.38
▸ CYP2C9 P11712 1/20 0.38
▸ TSHR P16473 1/20 0.38
▸ TDP1 Q9NUW8 1/20 0.38
▸ L3MBTL1 Q9Y468 1/20 0.38

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
SCHEMBL13731100 0.90 PTGS2 (0.48) PTGS2PTGS1AKR1C3AKR1C2LMNA
SCHEMBL13730685 0.89 PTGS2 (0.47) PTGS2PTGS1AKR1C3AKR1C2LMNA
SCHEMBL13730519 0.85 PTGS2 (0.56) PTGS2PTGS1AKR1C3AKR1C2LMNA
SCHEMBL13732187 0.84 PTGS2 (0.44) PTGS2PTGS1AKR1C3AKR1C2LMNA
SCHEMBL15726409 0.83 PTGS2 (0.58) PTGS2PTGS1AKR1C3AKR1C2LMNA
SCHEMBL12715087 0.83 PTGS2 (0.58) PTGS2PTGS1AKR1C3AKR1C2LMNA
SCHEMBL17268521 0.82 PTGS2 (0.58) PTGS2PTGS1AKR1C3AKR1C2LMNA
SCHEMBL13089807 0.82 AKR1C3 (0.43) PTGS2PTGS1AKR1C3AKR1C2LMNA
SCHEMBL19719468 0.81 PTGS2 (0.60) PTGS2PTGS1AKR1C3AKR1C2LMNA
SCHEMBL13483546 0.78 AKR1C3 (0.49) PTGS2PTGS1AKR1C3AKR1C2LMNA

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-8691869-B2 Pharmaceutical formulation of nitrooxyderivatives of NSAIDs NICOX S.A. (FR) 2014-04-08 — — US disclosed
US-20090203759-A1 PHARMACEUTICAL FORMULATION OF NITROOXYDERIVATIVES OF NSAIDS NICOX SA (FR) 2009-08-13 — — 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-20090203759-A1 PHARMACEUTICAL FORMULATION OF NITROOXYDERIVATIVES OF NSAIDS FASN, PTGS1, NOS2 PTGS2 5/4885PTGS1 2/4885AKR1C3 134/4885

“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.

Send feedback