SCHEMBL3759291

SCHEMBL3759291

C=CC(=O)OCCOC(N)=O.CCCCCCN=C=O

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 7/20 0.50
HPGD P15428 1/20 0.50
ALDH1A1 P00352 3/20 0.42
CYP3A4 P08684 1/20 0.42
TP53 P04637 2/20 0.39
HIF1A Q16665 2/20 0.39
HSD17B10 Q99714 1/20 0.39
THRB P10828 4/20 0.38
PRSS1 P07477 1/20 0.37
PRSS2 P07478 1/20 0.37
PRSS3 P35030 1/20 0.37
HCAR2 Q8TDS4 2/20 0.36
THRA P10827 1/20 0.35
ATM Q13315 1/20 0.35
DGKA P23743 1/20 0.34
MAPT P10636 1/20 0.34
RAB9A P51151 1/20 0.34
NPSR1 Q6W5P4 1/20 0.34
NAAA Q02083 1/20 0.33
MEN1 O00255 1/20 0.33

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
SCHEMBL28222434 0.86 TSHR (0.53) TSHRHPGDALDH1A1CYP3A4TP53
SCHEMBL28237885 0.85 TSHR (0.46) TSHRHPGDALDH1A1CYP3A4TP53
SCHEMBL3766374 0.82 TSHR (0.55) TSHRALDH1A1THRBPRSS1PRSS2
SCHEMBL1701307 0.81 TSHR (0.66) TSHRHPGDALDH1A1CYP3A4TP53
SCHEMBL10599659 0.81 TSHR (0.66) TSHRHPGDALDH1A1CYP3A4TP53
SCHEMBL321467 0.81 TSHR (0.66) TSHRHPGDALDH1A1CYP3A4TP53
SCHEMBL5358883 0.81 TSHR (0.66) TSHRHPGDALDH1A1CYP3A4TP53
SCHEMBL1854743 0.81 TSHR (0.66) TSHRHPGDALDH1A1CYP3A4TP53
SCHEMBL22609056 0.81 TSHR (0.66) TSHRHPGDALDH1A1CYP3A4TP53
SCHEMBL5358179 0.81 TSHR (0.66) TSHRHPGDALDH1A1CYP3A4TP53

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-20100305327-A1 NITROXYL COMPOUND, AND POLYMERIZATION INHIBITOR AND POLYMERIZATION INHIBITOR COMPOSITION USING SAME ADEKA CORPORATION (JP) 2010-12-02 US disclosed
EP-1978017-A1 NITROXYL COMPOUND, AND POLYMERIZATION INHIBITOR AND POLYMERIZATION INHIBITOR COMPOSITION USING SAME Adeka Corporation (JP) 2008-10-08 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 (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-20100305327-A1 NITROXYL COMPOUND, AND POLYMERIZATION INHIBITOR AND POLYMERIZATION INHIBITOR COMPOSITION USING SAME NOX5, NOX1, NOC2L TSHR 4881/4885HPGD 953/4885ALDH1A1 3622/4885

“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.