SCHEMBL1228145

SCHEMBL1228145

O=[N+]([O-])c1cn(CC(CO)COc2ccc(OC(F)(F)F)cc2)c(Br)n1

nearest known ligand 0.43

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
KCNH2 Q12809 4/20 0.43
CHRM1 P11229 1/20 0.41
PTGS1 P23219 1/20 0.36
SLC6A2 P23975 1/20 0.36
SLC6A4 P31645 1/20 0.36
TXNRD1 Q16881 1/20 0.34
ALDH1A1 P00352 2/20 0.33
MMP2 P08253 4/20 0.33
MMP1 P03956 3/20 0.33
MMP9 P14780 3/20 0.33
MMP3 P08254 2/20 0.33
HRH3 Q9Y5N1 2/20 0.32
KDM4E B2RXH2 1/20 0.32
NPC1 O15118 1/20 0.32
GAA P10253 1/20 0.32
MAPT P10636 1/20 0.32
RAB9A P51151 1/20 0.32
SCN9A Q15858 2/20 0.32
PKM P14618 1/20 0.32

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
SCHEMBL1228745 0.88 KCNH2 (0.45) KCNH2CHRM1PTGS1SLC6A2SLC6A4
SCHEMBL1228793 0.86 PKM (0.33) ALDH1A1GAAPKM
SCHEMBL12901290 0.86 KCNH2 (0.42) KCNH2CHRM1PTGS1SLC6A2SLC6A4
SCHEMBL1227410 0.85 KCNH2 (0.44) KCNH2CHRM1PTGS1SLC6A2SLC6A4
SCHEMBL1228920 0.83 PKM (0.33) ALDH1A1PKM
SCHEMBL1228719 0.80 ALDH1A1 (0.43) ALDH1A1PKM
SCHEMBL1227909 0.79 CHRM1 (0.45) KCNH2CHRM1PTGS1SLC6A2SLC6A4
SCHEMBL507756 0.74 KCNH2 (0.39) KCNH2CHRM1PTGS1SLC6A2SLC6A4
SCHEMBL1228757 0.73 CHRM1 (0.44) KCNH2CHRM1PTGS1SLC6A2SLC6A4
SCHEMBL16319550 0.73 KCNH2 (0.32) KCNH2ALDH1A1PKM

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2459570-B1 NITROIMIDAZOOXAZINE ANALOGUES AND THEIR USES GLOBAL ALLIANCE FOR TB DRUG DEV (US) 2014-12-24 EP disclosed
US-8293734-B2 Nitroimidazooxazine and nitroimidazooxazole analogues and their uses GLOBAL ALLIANCE FOR TB DRUG DEVELOPMENT (US) 2012-10-23 US disclosed
US-8293734-B2 Nitroimidazooxazine and nitroimidazooxazole analogues and their uses GLOBAL ALLIANCE FOR TB DRUG DEVELOPMENT (US) 2012-10-23 US disclosed
US-20110028466-A1 NITROIMIDAZOOXAZINE AND NITROIMIDAZOOXAZOLE ANALOGUES AND THEIR USES GLOBAL ALLIANCE FOR TB DRUG DEVELOPMENT (US) 2011-02-03 US disclosed
US-20110028466-A1 NITROIMIDAZOOXAZINE AND NITROIMIDAZOOXAZOLE ANALOGUES AND THEIR USES GLOBAL ALLIANCE FOR TB DRUG DEVELOPMENT (US) 2011-02-03 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 (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-20110028466-A1 NITROIMIDAZOOXAZINE AND NITROIMIDAZOOXAZOLE ANALOGUES AND THEIR USES NOX5, NQO2, SIRT5 KCNH2 2847/4885CHRM1 1308/4885PTGS1 2481/4885

“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.