SCHEMBL4049391

SCHEMBL4049391

NC1CCN(C(=O)COC(=O)Oc2cccc(CO[N+](=O)[O-])c2)CC1

nearest known ligand 0.41

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
TMEM97 Q5BJF2 7/20 0.41
THRB P10828 3/20 0.39
ALDH1A1 P00352 1/20 0.38
KMT2A Q03164 1/20 0.38
CASP6 P55212 1/20 0.38
GAA P10253 1/20 0.37
RAB9A P51151 2/20 0.37
L3MBTL1 Q9Y468 1/20 0.37
NPC1 O15118 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
MAPT P10636 1/20 0.36

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
SCHEMBL4049967 0.82 TMEM97 (0.45) TMEM97THRBKMT2AL3MBTL1
SCHEMBL4047806 0.77 CA12 (0.52) TMEM97THRBALDH1A1CASP6RAB9A
SCHEMBL4533211 0.72 TMEM97 (0.34) TMEM97
SCHEMBL4048424 0.72 GNAI3 (0.43) THRBALDH1A1KMT2ACASP6GAA
SCHEMBL4049431 0.70 THRB (0.36) THRBALDH1A1KMT2ACASP6GAA
SCHEMBL3534480 0.69 HTR2A (0.50)
SCHEMBL13396339 0.67 TMEM97 (0.41) TMEM97
SCHEMBL4052207 0.66 GNAI3 (0.40) THRBALDH1A1KMT2ACASP6GAA
SCHEMBL4702196 0.66 GRM5 (0.64) ALDH1A1RAB9AL3MBTL1NPC1SMN1; SMN2
SCHEMBL13105631 0.66 ALOX5 (0.43) TMEM97L3MBTL1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090318432-A1 Nitrate esters of aminoalcohols SPEEDEL EXPERIMENTA AG (CH) 2009-12-24 US disclosed
EP-2061751-A1 NITRATE ESTERS OF AMINOALCOHOLS Novartis Ag (CH) 2009-05-27 EP disclosed
WO-2008031811-A1 NITRATE ESTERS OF AMINOALCOHOLS SPEEDEL EXPERIMENTA AG (CH) 2008-03-20 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-20090318432-A1 Nitrate esters of aminoalcohols NOS2, NOS1, NOS3 TMEM97 1514/4885THRB 1554/4885ALDH1A1 395/4885

“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.