SCHEMBL3867770

SCHEMBL3867770

CS(=O)(=O)c1ccc(-c2cc(C(=O)CCCO[N+](=O)[O-])nn2C2CCCCC2)cc1

nearest known ligand 0.66

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 13/20 0.66
PTGS1 P23219 1/20 0.63
FABP3 P05413 3/20 0.43
FABP4 P15090 3/20 0.43
ESR2 Q92731 1/20 0.42

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
SCHEMBL3868512 0.92 PTGS2 (0.55) PTGS2PTGS1FABP3FABP4
SCHEMBL5673882 0.91 PTGS2 (0.66) PTGS2PTGS1FABP3FABP4ESR2
SCHEMBL5673881 0.91 PTGS2 (0.66) PTGS2PTGS1FABP3FABP4ESR2
SCHEMBL5155149 0.88 PTGS2 (0.62) PTGS2PTGS1FABP3FABP4ESR2
SCHEMBL5150878 0.88 PTGS2 (0.62) PTGS2PTGS1FABP3FABP4ESR2
SCHEMBL3862630 0.88 PTGS2 (0.55) PTGS2PTGS1FABP3FABP4ESR2
SCHEMBL5148842 0.87 PTGS2 (0.61) PTGS2PTGS1FABP3FABP4ESR2
SCHEMBL3863304 0.86 PTGS2 (0.50) PTGS2PTGS1FABP3FABP4
SCHEMBL3868473 0.86 PTGS2 (0.53) PTGS2PTGS1FABP3FABP4ESR2
SCHEMBL5151756 0.85 PTGS2 (0.56) PTGS2PTGS1FABP3FABP4ESR2

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 7 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20060194861-A1 Cyclooxygenase-2 selective inhibitors, compositions and methods of use NITROMED, INC. (US) 2006-08-31 US claimed
US-20040053985-A1 Cyclooxygenase-2 selective inhibitors, compositions and methods of use NITROMED, INC. 2004-03-18 US claimed
US-20090005350-A1 CYCLOOXYGENASE-2 SELECTIVE INHIBITORS, COMPOSITIONS AND METHODS OF USE NITROMED, INC. (US) 2009-01-01 US disclosed
US-7442802-B2 Cyclooxygenase-2 selective inhibitors, compositions and methods of use NITROMED, INC. (US) 2008-10-28 US disclosed
US-20060194861-A1 Cyclooxygenase-2 selective inhibitors, compositions and methods of use NITROMED, INC. (US) 2006-08-31 US disclosed
US-7087630-B2 Cyclooxygenase 2 selective inhibitors, compositions and methods of use NITROMED, INC. (US) 2006-08-08 US disclosed
US-20040053985-A1 Cyclooxygenase-2 selective inhibitors, compositions and methods of use NITROMED, INC. 2004-03-18 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 (3 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-20040053985-A1 Cyclooxygenase-2 selective inhibitors, compositions and methods of use PTGS2, PTGIS, PTGES2 PTGS2 1/4885PTGS1 4/4885FABP3 188/4885
US-20060194861-A1 Cyclooxygenase-2 selective inhibitors, compositions and methods of use PTGS2, PTGIS, PTGES2 PTGS2 1/4885PTGS1 4/4885FABP3 188/4885
US-20090005350-A1 CYCLOOXYGENASE-2 SELECTIVE INHIBITORS, COMPOSITIONS AND METHODS OF USE PTGS2, PTGIS, PTGES2 PTGS2 1/4885PTGS1 4/4885FABP3 188/4885

“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.