SCHEMBL466047

SCHEMBL466047

CC1(C)OCC(COc2cccc([N+](=O)[O-])c2)O1

nearest known ligand 0.53

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
CHRNB4 P30926 2/20 0.53
CHRNA3 P32297 2/20 0.53
CHRNB2 P17787 3/20 0.50
CHRNA4 P43681 2/20 0.50
FAAH O00519 4/20 0.45
ALDH1A1 P00352 1/20 0.44
TP53 P04637 1/20 0.44
CYP3A4 P08684 1/20 0.44
TSHR P16473 1/20 0.44
SMN1; SMN2 Q16637 1/20 0.44
HIF1A Q16665 1/20 0.44
PRMT5 O14744 1/20 0.44
WDR77 Q9BQA1 1/20 0.44
MAPK14 Q16539 5/20 0.44
MAOB P27338 1/20 0.43
CHRNB1 P11230 1/20 0.41
CHRNB3 Q05901 1/20 0.41

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
SCHEMBL1073697 1.00 CHRNB4 (0.53) CHRNB4CHRNA3CHRNB2CHRNA4FAAH
SCHEMBL12661586 1.00 CHRNB4 (0.53) CHRNB4CHRNA3CHRNB2CHRNA4FAAH
SCHEMBL4199936 0.83 ALDH1A1 (0.66) CHRNB4CHRNA3CHRNB2CHRNA4FAAH
SCHEMBL4199942 0.83 ALDH1A1 (0.66) CHRNB4CHRNA3CHRNB2CHRNA4FAAH
SCHEMBL4199938 0.83 ALDH1A1 (0.66) CHRNB4CHRNA3CHRNB2CHRNA4FAAH
SCHEMBL5473672 0.82 MAPT (0.49) ALDH1A1SMN1; SMN2MAPK14
SCHEMBL13581453 0.82 MAPT (0.49) ALDH1A1SMN1; SMN2MAPK14
SCHEMBL12661468 0.81 ALDH1A1 (0.54) CHRNB4CHRNA3ALDH1A1TP53CYP3A4
SCHEMBL16180161 0.81 ALDH1A1 (0.50) ALDH1A1TP53CYP3A4TSHRSMN1; SMN2
SCHEMBL15244283 0.81 DRD4 (0.42) ALDH1A1CYP3A4TSHRSMN1; SMN2PRMT5

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 48 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20180186801-A1 SUBSTITUTED BICYCLIC AZA-HETEROCYCLES AND ANALOGUES AS SIRTUIN MODULATORS GLAXOSMITHKLINE LLC 2018-07-05 US disclosed
US-9957271-B2 Substituted bicyclic aza-heterocycles and analogues as sirtuin modulators GLAXOSMITHKLINE LLC (US) 2018-05-01 US disclosed
EP-2768509-B1 SUBSTITUTED BICYCLIC AZA-HETEROCYCLES AND ANALOGUES AS SIRTUIN MODULATORS GLAXOSMITHKLINE LLC (US) 2017-03-22 EP disclosed
CN-102083438-B The quinoline of conditioning agent and related analogs as silent message regulatory factor 西特里斯药业公司 2016-11-09 CN disclosed
EP-2315763-B1 BENZIMIDAZOLES AND RELATED ANALOGS AS SIRTUIN MODULATORS GLAXOSMITHKLINE LLC (US) 2016-06-01 EP disclosed
EP-2315763-B1 BENZIMIDAZOLES AND RELATED ANALOGS AS SIRTUIN MODULATORS GLAXOSMITHKLINE LLC (US) 2016-06-01 EP disclosed
EP-2273992-B1 QUINOLINES AND RELATED ANALOGS AS SIRTUIN MODULATORS GLAXOSMITHKLINE LLC (US) 2016-05-25 EP disclosed
EP-2273992-B1 QUINOLINES AND RELATED ANALOGS AS SIRTUIN MODULATORS GLAXOSMITHKLINE LLC (US) 2016-05-25 EP disclosed
US-9326986-B2 Quinazolinone, quinolone and related analogs as sirtuin modulators GLAXOSMITHKLINE LLC (US) 2016-05-03 US disclosed
CN-104394869-A Substituted bicyclic aza-heterocycles and analogues as sirtuin modulators GLAXOSMITHKLINE LLC 2015-03-04 CN disclosed
US-20110046110-A1 QUINOLINES AND RELATED ANALOGS AS SIRTUIN MODULATORS GLAXOSMITHKLINE LLC 2011-02-24 US disclosed
EP-2273992-A1 QUENOLINES AND RELATED ANALOGS AS SIRTUIN MODULATORS Sirtris Pharmaceuticals, Inc. (US) 2011-01-19 EP disclosed
WO-2010101949-A1 8-SUBSTITUTED QUINOLINES AND RELATED ANALOGS AS SIRTUIN MODULATORS SIRTRIS PHARMACEUTICALS, INC. (US) 2010-09-10 WO disclosed
WO-2010101949-A1 8-SUBSTITUTED QUINOLINES AND RELATED ANALOGS AS SIRTUIN MODULATORS SIRTRIS PHARMACEUTICALS, INC. (US) 2010-09-10 WO disclosed
WO-2010037129-A1 QUINAZOLINONE, QUINOLONE AND RELATED ANALOGS AS SIRTUIN MODULATORS SIRTRIS PHARMACEUTICALS INC. (US) 2010-04-01 WO disclosed
WO-2010003048-A1 BENZIMIDAZOLES AND RELATED ANALOGS AS SIRTUIN MODULATORS SIRTRIS PHARMACEUTICALS, INC. (US) 2010-01-07 WO disclosed
WO-2009146358-A1 IMIDAZOPYRIDINE AND RELATED ANALOGS AS SIRTUIN MODULATORS SIRTRIS PHARMACEUTICALS, INC. (US) 2009-12-03 WO disclosed
WO-2009146358-A1 IMIDAZOPYRIDINE AND RELATED ANALOGS AS SIRTUIN MODULATORS SIRTRIS PHARMACEUTICALS, INC. (US) 2009-12-03 WO disclosed
WO-2009134973-A1 QUENOLINES AND RELATED ANALOGS AS SIRTUIN MODULATORS SIRTRIS PHARMACEUTICALS, INC. (US) 2009-11-05 WO disclosed
WO-2009134973-A1 QUENOLINES AND RELATED ANALOGS AS SIRTUIN MODULATORS SIRTRIS PHARMACEUTICALS, INC. (US) 2009-11-05 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-20110046110-A1 QUINOLINES AND RELATED ANALOGS AS SIRTUIN MODULATORS SIRT3, SIRT1, SIRT2 CHRNB4 3068/4885CHRNA3 2140/4885CHRNB2 2379/4885
US-20180186801-A1 SUBSTITUTED BICYCLIC AZA-HETEROCYCLES AND ANALOGUES AS SIRTUIN MODULATORS SIRT1, SIRT3, SIRT2 CHRNB4 3567/4885CHRNA3 2646/4885CHRNB2 3233/4885

“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.