SCHEMBL6889532

SCHEMBL6889532

COc1cc(CN2C3CCCC2CC(Nc2ccccc2Br)C3)cc(OC)c1OC

nearest known ligand 0.57

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
CXCR6 O00574 13/20 0.57
SIGMAR1 Q99720 2/20 0.56
HTR3E A5X5Y0 1/20 0.56
HTR3B O95264 1/20 0.56
CHRM4 P08173 1/20 0.56
CHRM5 P08912 1/20 0.56
CHRNB2 P17787 1/20 0.56
CHRNB4 P30926 1/20 0.56
CHRNA3 P32297 1/20 0.56
HRH1 P35367 1/20 0.56
CHRNA7 P36544 1/20 0.56
CHRNA4 P43681 1/20 0.56
HTR3A P46098 1/20 0.56
TMEM97 Q5BJF2 1/20 0.56
HTR3D Q70Z44 1/20 0.56
HTR3C Q8WXA8 1/20 0.56
CXCR4 P61073 2/20 0.51

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
SCHEMBL6886856 0.89 SIGMAR1 (0.53) CXCR6SIGMAR1HTR3EHTR3BCHRM4
SCHEMBL2189011 0.84 L3MBTL1 (0.60) CXCR6SIGMAR1HTR3EHTR3BCHRM4
SCHEMBL12463006 0.84 L3MBTL1 (0.60) CXCR6SIGMAR1HTR3EHTR3BCHRM4
SCHEMBL6886806 0.82 SIGMAR1 (0.65) SIGMAR1HTR3EHTR3BCHRM4CHRM5
SCHEMBL6887388 0.80 HTR3E (0.63) SIGMAR1HTR3EHTR3BCHRM4CHRM5
SCHEMBL6886979 0.80 SIGMAR1 (0.62) SIGMAR1HTR3EHTR3BCHRM4CHRM5
SCHEMBL2190458 0.80 SIGMAR1 (0.62) SIGMAR1HTR3EHTR3BCHRM4CHRM5
SCHEMBL6885993 0.80 SIGMAR1 (0.59) SIGMAR1HTR3EHTR3BCHRM4CHRM5
SCHEMBL6885989 0.77 SIGMAR1 (0.72) CXCR6SIGMAR1HTR3EHTR3BCHRM4
SCHEMBL18924914 0.77 CXCR6 (0.53) CXCR6SIGMAR1CXCR4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2523562-B1 NICOTINIC ACETYLCHOLINE RECEPTOR MODULATORS ASTRAEA THERAPEUTICS LLC (US) 2019-01-02 EP disclosed
US-20170224665-A1 SELECTIVE HIGH AFFINITY ALFA3BETA4 NICOTINIC ACETYLCHOLINE RECEPTOR ANTAGONISTS Astraea Therapeutics (US) 2017-08-10 US disclosed
US-9670198-B2 Nicotinic acetylcholine receptor modulators ASTRAEA THERAPEUTICS, LLC (US) 2017-06-06 US disclosed
US-9062042-B2 Nicotinic acetylcholine receptor modulators ASTRAEA THERAPEUTICS, LLC (US) 2015-06-23 US disclosed
US-20150148541-A1 NICOTINIC ACETYLCHOLINE RECEPTOR MODULATORS Astraea Therapeutics (US) 2015-05-28 US disclosed
US-20110172264-A1 NICOTINIC ACETYLCHOLINE RECEPTOR MODULATORS ASTRAEA THERAPEUTICS, LLC 2011-07-14 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 (3 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-20110172264-A1 NICOTINIC ACETYLCHOLINE RECEPTOR MODULATORS CHRNA4, CHRNA3, CHRNA6 CXCR6 576/4885SIGMAR1 76/4885HTR3E 139/4885
US-20170224665-A1 SELECTIVE HIGH AFFINITY ALFA3BETA4 NICOTINIC ACETYLCHOLINE RECEPTOR ANTAGONISTS CHRNA3, CHRNA4, CHRNB3 CXCR6 840/4885SIGMAR1 35/4885HTR3E 181/4885
US-20150148541-A1 NICOTINIC ACETYLCHOLINE RECEPTOR MODULATORS CHRNA3, CHRNA4, CHRNA2 CXCR6 826/4885SIGMAR1 60/4885HTR3E 172/4885

“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.