SCHEMBL3279945

SCHEMBL3279945

O=[N+]([O-])c1ccc(-n2nc3ccc([N+](=O)[O-])cc3[n+]2[O-])c([N+](=O)[O-])c1

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GAA P10253 1/20 0.47
ALDH1A1 P00352 6/20 0.46
HTT P42858 3/20 0.46
KMT2A Q03164 4/20 0.43
MEN1 O00255 3/20 0.43
TDP1 Q9NUW8 4/20 0.41
SMN1; SMN2 Q16637 3/20 0.41
MAPT P10636 3/20 0.41
MITF O75030 2/20 0.41
LMNA P02545 1/20 0.41
GPR35 Q9HC97 2/20 0.41
MAPK1 P28482 2/20 0.41
TP53 P04637 1/20 0.41
HPGD P15428 1/20 0.41
TSHR P16473 1/20 0.41
HIF1A Q16665 1/20 0.41
TXNRD1 Q16881 2/20 0.40
TXNRD3 Q86VQ6 2/20 0.40
TXNRD2 Q9NNW7 2/20 0.40
CA12 O43570 1/20 0.38

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
SCHEMBL3279546 0.85 GAA (0.46) GAAALDH1A1HTTKMT2AMEN1
SCHEMBL3282424 0.83 NPBWR1 (0.46) GAAALDH1A1HTTKMT2AMEN1
SCHEMBL3279562 0.83 ALDH1A1 (0.43) ALDH1A1HTTKMT2AMEN1TDP1
SCHEMBL3280745 0.82 NPBWR1 (0.44) GAAALDH1A1HTTKMT2AMEN1
SCHEMBL7896311 0.81 NPBWR1 (0.40) ALDH1A1HTTKMT2AMEN1SMN1; SMN2
SCHEMBL3279483 0.81 KMT2A (0.45) GAAALDH1A1HTTKMT2AMEN1
SCHEMBL3280507 0.81 NPC1 (0.49) ALDH1A1KMT2AMEN1SMN1; SMN2MAPT
SCHEMBL3280256 0.80 KMT2A (0.42) GAAALDH1A1HTTKMT2AMEN1
SCHEMBL3283383 0.78 MMP13 (0.40) ALDH1A1HTTKMT2AMEN1TDP1
SCHEMBL3278546 0.78 MEN1 (0.45) ALDH1A1HTTKMT2AMEN1SMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20060217281-A1 Oxidation system containing a macrocyclic metal complex, the production thereof and its use LANXESS B.V. (NL) 2006-09-28 US claimed
CN-1761787-A Oxidation system comprising macrocyclic metal complexes, method for the production and use thereof LANXESS B V (NL) 2006-04-19 CN claimed
US-6297403-B1 OXIDATION OF A (DI)ARYL METHANE OR METHYLENE DERIVATIVE IN PRESENCE OF AN AMINE OXIDE OR HYDROXYAMINE DERIVATIVE MEDIATOR; BY-PRODUCT INHIBITION Consortium für elektrochemische Industrie GmbH (DE) 2001-10-02 US claimed
US-6169213-B1 REACTING A HETEROARYL METHANOL WITH AN OXIDANT AND A MEDIATOR CONTAINING AMINO OXIDE GROUP TO FORM HETEROARYL ALDEHYDE OR A HETEROARYL KETONE Consortium f{umlaut over (u)}r elektrochemische Industrie GmbH (DE) 2001-01-02 US claimed
EP-0913382-B1 Process for the preparation of aldehydes and ketones CONSORTIUM ELEKTROCHEM IND (DE) 2000-11-08 EP claimed
US-6069282-A REACTION OF VINYL-, ALKYNYL- OR ARYL-METHANOLS WITH THE AID OF A MEDIATOR AND AN OXIDANT, WHEREIN THE MEDIATOR IS SELECTED FROM THE GROUP OF THE ALIPHATIC, CYCLOALIPHATIC, HETEROCYCLIC OR AROMATIC NO OR NOH CONTAINING COMPOUNDS CONSORTIUM FUR ELEKTROCHEMISCHE INDUSTRIE GMBH (DE) 2000-05-30 US claimed
US-6023000-A Process for the preparation of aldehydes and ketones Consortium fur elektrochemisch Industrie GmbH (DE) 2000-02-08 US claimed
US-7902392-B2 Method for the production of organosilicon compounds comprising carboxy radicals WACKER CHEMIE AG (DE) 2011-03-08 US disclosed
US-7700196-B2 Method for producing carbonyl group-containing organosilicon compounds WACKER CHEMIE AG (DE) 2010-04-20 US disclosed
US-20090221842-A1 METHOD FOR THE PRODUCTION OF ORGANOSILICON COMPOUNDS COMPRISING CARBOXY RADICALS WACKER CHEMIE AG (DE) 2009-09-03 US disclosed
US-20070129520-A1 High yield of 2-formylethyldimethylsilanol-modified polydimethylsiloxane obtained by the continuous process of oxidizing 3-hydroxypropyldimethylsilanol-modified corresponding polymer using Tempoas an oxidation catalyst and air or oxygen as oxidizer in an aqueous dispersion; industrial scale; low cost WACKER CHEMIE AG (DE) 2007-06-07 US disclosed
US-20060217281-A1 Oxidation system containing a macrocyclic metal complex, the production thereof and its use LANXESS B.V. (NL) 2006-09-28 US disclosed
CN-1761787-A Oxidation system comprising macrocyclic metal complexes, method for the production and use thereof LANXESS B V (NL) 2006-04-19 CN disclosed
US-6297403-B1 OXIDATION OF A (DI)ARYL METHANE OR METHYLENE DERIVATIVE IN PRESENCE OF AN AMINE OXIDE OR HYDROXYAMINE DERIVATIVE MEDIATOR; BY-PRODUCT INHIBITION Consortium für elektrochemische Industrie GmbH (DE) 2001-10-02 US disclosed
US-6187170-B1 SYSTEM FOR THE ELECTROCHEMICAL CLEAVAGE OF COMPOUNDS WHICH INCLUDES A MEDIATOR AND AT LEAST TWO ELECTRODES FOR THE ELECTROCHEMICAL ACTIVATION OF THE MEDIATOR Consortium für elektrochemische Industrie GmbH (DE) 2001-02-13 US disclosed
US-6169213-B1 REACTING A HETEROARYL METHANOL WITH AN OXIDANT AND A MEDIATOR CONTAINING AMINO OXIDE GROUP TO FORM HETEROARYL ALDEHYDE OR A HETEROARYL KETONE Consortium f{umlaut over (u)}r elektrochemische Industrie GmbH (DE) 2001-01-02 US disclosed
US-6069282-A REACTION OF VINYL-, ALKYNYL- OR ARYL-METHANOLS WITH THE AID OF A MEDIATOR AND AN OXIDANT, WHEREIN THE MEDIATOR IS SELECTED FROM THE GROUP OF THE ALIPHATIC, CYCLOALIPHATIC, HETEROCYCLIC OR AROMATIC NO OR NOH CONTAINING COMPOUNDS CONSORTIUM FUR ELEKTROCHEMISCHE INDUSTRIE GMBH (DE) 2000-05-30 US disclosed
US-6023000-A Process for the preparation of aldehydes and ketones Consortium fur elektrochemisch Industrie GmbH (DE) 2000-02-08 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-20090221842-A1 METHOD FOR THE PRODUCTION OF ORGANOSILICON COMPOUNDS COMPRISING CARBOXY RADICALS HAO2, CBR3, SOD3 GAA 632/4885ALDH1A1 1595/4885HTT 3709/4885

“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.