SCHEMBL4338008

SCHEMBL4338008

CC(C)COc1ccc(-c2ccc(-c3nnn[nH]3)s2)cc1[N+](=O)[O-]

nearest known ligand 0.52

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
XDH P47989 3/20 0.49
NPC1 O15118 2/20 0.37
RAB9A P51151 2/20 0.37
SMN1; SMN2 Q16637 2/20 0.37
LMNA P02545 1/20 0.37
MAPT P10636 1/20 0.37
RECQL P46063 1/20 0.37
MEN1 O00255 1/20 0.36
ALDH1A1 P00352 1/20 0.36
POLB P06746 1/20 0.36
NFKB1 P19838 1/20 0.36
MAPK1 P28482 1/20 0.36
NFKB2 Q00653 1/20 0.36
KMT2A Q03164 1/20 0.36
RELA Q04206 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
SCHEMBL4482301 0.81 XDH (0.48) XDH
SCHEMBL1331638 0.76 XDH (0.55) XDH
SCHEMBL4340738 0.76 XDH (0.48) XDH
SCHEMBL1331272 0.74 XDH (0.48) XDHNPC1RAB9AMAPT
SCHEMBL27613396 0.72 XDH (0.59) XDHNPC1RAB9ASMN1; SMN2LMNA
SCHEMBL8848787 0.70 POLB (0.47) MAPTMEN1POLBKMT2A
SCHEMBL5827251 0.69 S1PR1 (0.55) XDHLMNAALDH1A1
SCHEMBL5418699 0.68 XDH (0.72) XDHSMN1; SMN2
SCHEMBL19296839 0.68 ALDH1A1 (0.57) XDHNPC1RAB9ASMN1; SMN2LMNA
SCHEMBL3032438 0.68 XDH (0.52) XDHLMNAMAPTMEN1ALDH1A1

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-7612108-B2 Such as 5-(3-cyano-4-n-propoxyphenyl)thiophene-2-carboxylic acid; for diseases associated with xanthine oxidase such as hyperuricemia, gout, inflammatory bowel diseases, diabetic kidney diseases, diabetic retinopathy ASTELLAS PHARMA INC. (JP) 2009-11-03 US disclosed
US-20080027048-A1 Such as 5-(3-cyano-4-n-propoxyphenyl)thiophene-2-carboxylic acid; for diseases associated with xanthine oxidase such as hyperuricemia, gout, inflammatory bowel diseases, diabetic kidney diseases, diabetic retinopathy ASTELLAS PHARMA INC. (JP) 2008-01-31 US disclosed
EP-1783124-A1 2-PHENYLTHIOPHENE DERIVATIVE Astellas Pharma Inc. (JP) 2007-05-09 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-20080027048-A1 Such as 5-(3-cyano-4-n-propoxyphenyl)thiophene-2-carboxylic acid; for diseases associated with xanthine oxidase such as hyperuricemia, gout, inflammatory bowel diseases, diabetic kidney diseases, diabetic retinopathy XDH, UACA, NUDT1 XDH 1/4885NPC1 2396/4885RAB9A 4591/4885

“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.