SCHEMBL1945831

SCHEMBL1945831

O=C(OCc1ccccc1)N1CCc2ccc([N+](=O)[O-])cc2CC1

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TMEM97 Q5BJF2 14/20 0.56
SIGMAR1 Q99720 14/20 0.56
HRH2 P25021 3/20 0.51
HTR2C P28335 3/20 0.51
HRH1 P35367 3/20 0.51
ADRA2A P08913 2/20 0.51
ADRA2B P18089 2/20 0.51
DRD3 P35462 2/20 0.51
HRH3 Q9Y5N1 2/20 0.51
HTR1A P08908 2/20 0.51
CHRM5 P08912 2/20 0.51
ADRA1D P25100 2/20 0.51
HTR2A P28223 2/20 0.51
HTR2B P41595 2/20 0.51
CHRM4 P08173 1/20 0.51
ADRA1A P35348 1/20 0.51
ADRA1B P35368 1/20 0.51
HTR5A P47898 1/20 0.51
HTR1E P28566 2/20 0.50
MEN1 O00255 2/20 0.50

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
SCHEMBL326780 0.94 TMEM97 (0.64) TMEM97SIGMAR1HRH2HTR2CHRH1
SCHEMBL1506485 0.86 TMEM97 (0.58) TMEM97SIGMAR1HRH2HTR2CHRH1
SCHEMBL1295027 0.84 ALDH1A1 (0.61) HRH2HRH1MEN1KMT2ANPC1
SCHEMBL5212024 0.83 L3MBTL1 (0.66) TMEM97SIGMAR1HTR1ANPC1RAB9A
SCHEMBL15056469 0.82 NPC1 (0.67) TMEM97SIGMAR1HRH2HTR2CHRH1
SCHEMBL30422134 0.81 TMEM97 (0.49) TMEM97SIGMAR1HRH2HTR2CHRH1
SCHEMBL1946342 0.81 TMEM97 (0.57) TMEM97SIGMAR1HRH2HTR2CHRH1
SCHEMBL16935069 0.79 DHFR (0.56) TMEM97SIGMAR1HRH2HTR2CHRH1
SCHEMBL3028258 0.79 ALDH1A1 (0.49) HRH2HRH1MEN1KMT2ANPC1
SCHEMBL7512706 0.79 TMEM97 (0.43) TMEM97SIGMAR1HRH2HTR2CHRH1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110130383-A1 Use of Ion Channel Modulators in the Prophylaxis and Treatment of Inflammatory and Immunological Diseases LECTUS THERAPEUTICS LIMITED (GB) 2011-06-02 US disclosed
US-20110130383-A1 Use of Ion Channel Modulators in the Prophylaxis and Treatment of Inflammatory and Immunological Diseases LECTUS THERAPEUTICS LIMITED (GB) 2011-06-02 US disclosed
US-20110130383-A1 Use of Ion Channel Modulators in the Prophylaxis and Treatment of Inflammatory and Immunological Diseases LECTUS THERAPEUTICS LIMITED (GB) 2011-06-02 US disclosed
US-20090318423-A1 Ion Channel Modulators & Uses Thereof LECTUS THERAPEUTICS LIMITED (GB) 2009-12-24 US disclosed
US-20090318423-A1 Ion Channel Modulators & Uses Thereof LECTUS THERAPEUTICS LIMITED (GB) 2009-12-24 US disclosed
US-20090318423-A1 Ion Channel Modulators & Uses Thereof LECTUS THERAPEUTICS LIMITED (GB) 2009-12-24 US disclosed
EP-2069309-A1 ION CHANNEL MODULATORS&USES THEREOF Lectus Therapeutics Limited (GB) 2009-06-17 EP disclosed
EP-2066317-A2 USE OF ION CHANNEL MODULATORS IN THE PROPHYLAXIS AND TREATMENT OF INFLAMMATORY AND IMMUNOLOGICAL DISEASES Lectus Therapeutics Limited (GB) 2009-06-10 EP disclosed
WO-2008038051-A2 USE OF ION CHANNEL MODULATORS IN THE PROPHYLAXIS AND TREATMENT OF INFLAMMATORY AND IMMUNOLOGICAL DISEASES LECTUS THERAPEUTICS LIMITED (GB) 2008-04-03 WO disclosed
WO-2008038051-A2 USE OF ION CHANNEL MODULATORS IN THE PROPHYLAXIS AND TREATMENT OF INFLAMMATORY AND IMMUNOLOGICAL DISEASES LECTUS THERAPEUTICS LIMITED (GB) 2008-04-03 WO disclosed
WO-2008038053-A1 ION CHANNEL MODULATORS & USES THEREOF LECTUS THERAPEUTICS LIMITED (GB) 2008-04-03 WO disclosed
WO-2008038053-A1 ION CHANNEL MODULATORS & USES THEREOF LECTUS THERAPEUTICS LIMITED (GB) 2008-04-03 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 (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-20090318423-A1 Ion Channel Modulators & Uses Thereof KCNH3, KCNN3, KCNH2 TMEM97 516/4885SIGMAR1 233/4885HRH2 230/4885
US-20110130383-A1 Use of Ion Channel Modulators in the Prophylaxis and Treatment of Inflammatory and Immunological Diseases HCAR2, HCAR1, SCN7A TMEM97 851/4885SIGMAR1 233/4885HRH2 8/4885

“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.