SCHEMBL3608887

SCHEMBL3608887

COC(=O)c1onc(-c2ccccc2)c1[N+](=O)[O-]

nearest known ligand 0.64

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
PTGS1 P23219 3/20 0.53
SMN1; SMN2 Q16637 1/20 0.49
POLB P06746 1/20 0.44
ALDH1A1 P00352 6/20 0.43
LMNA P02545 1/20 0.43
ABCB1 P08183 1/20 0.43
ABCC1 P33527 1/20 0.43
TNF P01375 1/20 0.42
NOD2 Q9HC29 1/20 0.42
NOD1 Q9Y239 1/20 0.42
MAPK1 P28482 1/20 0.42
HPGD P15428 2/20 0.41
KDM4E B2RXH2 1/20 0.41
HSD17B10 Q99714 1/20 0.41
MAPT P10636 1/20 0.41
HTT P42858 1/20 0.41
GABRA5 P31644 1/20 0.41

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
SCHEMBL1753170 0.86 CACNA1F (0.48) PTGS1SMN1; SMN2POLBALDH1A1LMNA
SCHEMBL13316478 0.85 ABCB1 (0.46) PTGS1SMN1; SMN2ALDH1A1LMNAABCB1
SCHEMBL27778831 0.84 ABCB1 (0.48) PTGS1SMN1; SMN2ALDH1A1LMNAABCB1
SCHEMBL2568217 0.79 PTGS1 (0.73) PTGS1SMN1; SMN2POLBALDH1A1LMNA
SCHEMBL12000493 0.79 PTGS1 (0.60) PTGS1SMN1; SMN2POLBALDH1A1LMNA
SCHEMBL31092506 0.78 SMN1; SMN2 (0.44) SMN1; SMN2POLBALDH1A1LMNAMAPT
SCHEMBL17874015 0.77 PTGS1 (0.58) PTGS1SMN1; SMN2POLBALDH1A1LMNA
SCHEMBL2570531 0.77 PTGS1 (0.67) PTGS1SMN1; SMN2POLBALDH1A1LMNA
SCHEMBL2565828 0.75 PTGS1 (0.56) PTGS1SMN1; SMN2POLBALDH1A1LMNA
SCHEMBL13349506 0.75 PTGS1 (0.56) PTGS1SMN1; SMN2POLBALDH1A1LMNA

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-20100137340-A1 FUSED PYRIMIDINONE COMPOUNDS AS MGLUR LIGANDS GLATTHAR RALF 2010-06-03 US disclosed
US-20100137340-A1 FUSED PYRIMIDINONE COMPOUNDS AS MGLUR LIGANDS GLATTHAR RALF 2010-06-03 US disclosed
US-20100022582-A1 Tetrahydroisoquinoline Compound and Medicinal Use Thereof KYOTO PHARMACEUTICAL INDUSTRIES, LTD. (JP) 2010-01-28 US disclosed
EP-2132210-A1 FUSED PYRIMIDINONE COMPOUNDS AS MGLUR LIGANDS Novartis AG (CH) 2009-12-16 EP disclosed
WO-2008107418-A1 FUSED PYRIMIDINONE COMPOUNDS AS MGLUR LIGANDS NOVARTIS AG (CH) 2008-09-12 WO disclosed
WO-2008107418-A1 FUSED PYRIMIDINONE COMPOUNDS AS MGLUR LIGANDS NOVARTIS AG (CH) 2008-09-12 WO disclosed
EP-1857444-A1 TETRAHYDROISOQUINOLINE COMPOUND AND MEDICINAL USE THEREOF Kyoto Pharmaceutical Industries, Ltd. (JP) 2007-11-21 EP 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 (2 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-20100137340-A1 FUSED PYRIMIDINONE COMPOUNDS AS MGLUR LIGANDS GRM1, GRM2, GRM3 PTGS1 443/4885SMN1; SMN2 1132/4885POLB 4500/4885
US-20100022582-A1 Tetrahydroisoquinoline Compound and Medicinal Use Thereof ACAT1, ACAT2, LCAT PTGS1 1228/4885SMN1; SMN2 2979/4885POLB 1766/4885

“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.