SCHEMBL1608790

SCHEMBL1608790

O=C(c1sc2c([N+](=O)[O-])c(O)c(O)cc2c1CBr)N1CCOCC1

nearest known ligand 0.43

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
COMT P21964 11/20 0.43
HPGD P15428 1/20 0.43
GAA P10253 1/20 0.39
SMN1; SMN2 Q16637 2/20 0.38
KDM4E B2RXH2 1/20 0.38
ALDH1A1 P00352 2/20 0.37

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
SCHEMBL1608760 0.84 COMT (0.48) COMTHPGDGAASMN1; SMN2KDM4E
SCHEMBL1608348 0.84 COMT (0.59) COMTHPGDGAASMN1; SMN2KDM4E
SCHEMBL1609428 0.77 HPGD (0.45) HPGDSMN1; SMN2
SCHEMBL1609195 0.74 GAA (0.57) HPGDGAASMN1; SMN2KDM4EALDH1A1
SCHEMBL1608786 0.73 COMT (0.61) COMTHPGDSMN1; SMN2ALDH1A1
SCHEMBL1608806 0.72 HPGD (0.58) COMTHPGDGAASMN1; SMN2KDM4E
SCHEMBL1608688 0.71 COMT (0.58) COMTHPGDSMN1; SMN2KDM4EALDH1A1
SCHEMBL1608198 0.70 HPGD (0.51) COMTHPGDGAASMN1; SMN2KDM4E
SCHEMBL1608182 0.70 HPGD (0.47) COMTHPGDGAASMN1; SMN2KDM4E
SCHEMBL1608921 0.67 COMT (0.59) COMTHPGDSMN1; SMN2ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8318785-B2 Pharmaceutical compounds ORION CORPORATION (FI) 2012-11-27 US claimed
US-20110086852-A2 PHARMACEUTICAL COMPOUNDS ORION CORPORATION (FI) 2011-04-14 US claimed
EP-1910325-B1 NEW PHARMACEUTICAL COMPOUNDS ORION CORP (FI) 2010-10-06 EP claimed
US-20090209532-A1 PHARMACEUTICAL COMPOUNDS ORION CORPORATION (FI) 2009-08-20 US claimed
US-8318785-B2 Pharmaceutical compounds ORION CORPORATION (FI) 2012-11-27 US disclosed
US-20110086852-A2 PHARMACEUTICAL COMPOUNDS ORION CORPORATION (FI) 2011-04-14 US disclosed
EP-1910325-B1 NEW PHARMACEUTICAL COMPOUNDS ORION CORP (FI) 2010-10-06 EP disclosed
US-20090209532-A1 PHARMACEUTICAL COMPOUNDS ORION CORPORATION (FI) 2009-08-20 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 (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-20090209532-A1 PHARMACEUTICAL COMPOUNDS COMT, CYP2C19, UGT1A1 COMT 1/4885HPGD 163/4885GAA 42/4885
US-20110086852-A2 PHARMACEUTICAL COMPOUNDS COMT, CYP2C19, CYP3A4 COMT 1/4885HPGD 611/4885GAA 70/4885

“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.