SCHEMBL7799110

SCHEMBL7799110

CC(C(=O)c1ccc([N+](=O)[O-])cc1)C(=O)C(F)(F)F

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPK1 P28482 1/20 0.50
CES1 P23141 2/20 0.49
CA1 P00915 2/20 0.47
CA2 P00918 2/20 0.47
TDP1 Q9NUW8 2/20 0.47
ALDH1A1 P00352 5/20 0.46
TSHR P16473 1/20 0.46
SLC6A2 P23975 1/20 0.46
SLC6A4 P31645 1/20 0.46
SLC6A3 Q01959 1/20 0.46
TRPA1 O75762 1/20 0.45
CES2 O00748 1/20 0.44
SRD5A2 P31213 1/20 0.44
KDM4E B2RXH2 1/20 0.43
HPGD P15428 2/20 0.43
GLA P06280 1/20 0.43
ALOX12 P18054 1/20 0.43
SMN1; SMN2 Q16637 1/20 0.43
GSK3B P49841 1/20 0.42
LMNA P02545 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
SCHEMBL27490020 0.80 MAPK1 (0.61) MAPK1CES1CA1CA2TDP1
SCHEMBL8942192 0.80 TDP1 (0.58) MAPK1CES1CA1CA2TDP1
SCHEMBL28043395 0.79 CES1 (0.66) MAPK1CES1CA1CA2TDP1
SCHEMBL11068120 0.79 TSHR (0.59) MAPK1CES1CA1CA2TDP1
SCHEMBL7798061 0.78 PLOD2 (0.44) CES1CA1CA2ALDH1A1SLC6A2
SCHEMBL4875245 0.78 MAPK1 (0.62) MAPK1CES1CA1CA2TDP1
SCHEMBL3124518 0.76 MAPK1 (0.60) MAPK1CES1CA1CA2TDP1
SCHEMBL19762742 0.76 MAPK1 (0.51) MAPK1CES1CA1CA2TDP1
SCHEMBL1459733 0.75 MAPK1 (0.58) MAPK1CES1CA1CA2TDP1
SCHEMBL29084329 0.75 MAPK1 (0.58) MAPK1CES1CA1CA2TDP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20010055565-A1 Method of detecting cyclooxygenase-2 G.D. SEARLE & CO. (US) 2001-12-27 US disclosed
US-6045773-A Method of detecting cyclooxygenase-2 G.D. SEARLE & CO. (US) 2000-04-04 US disclosed
EP-0859642-A2 METHOD OF DETECTING CYCLOOXYGENASE-2 G.D. SEARLE & CO. (US) 1998-08-26 EP disclosed
WO-1997014679-A2 METHOD OF DETECTING CYCLOOXYGENASE-2 G.D. SEARLE & CO. (US) 1997-04-24 WO 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-20010055565-A1 Method of detecting cyclooxygenase-2 PTGS2, PTGES2, PTGER2 MAPK1 4162/4885CES1 1407/4885CA1 906/4885

“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.