SCHEMBL564506

SCHEMBL564506

Nc1cc(F)c([N+](=O)[O-])cc1[N+](=O)[O-]

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 5/20 0.52
MAPT P10636 5/20 0.52
ALDH1A1 P00352 3/20 0.52
MEN1 O00255 2/20 0.52
POLB P06746 2/20 0.52
KMT2A Q03164 2/20 0.52
TSHR P16473 2/20 0.52
CYP3A4 P08684 1/20 0.52
ALOX15 P16050 1/20 0.52
ATM Q13315 1/20 0.52
MCL1 Q07820 1/20 0.50
L3MBTL1 Q9Y468 1/20 0.50
HIF1A Q16665 1/20 0.50
CYP1A2 P05177 1/20 0.47
CYP2C9 P11712 1/20 0.47
CYP2C19 P33261 1/20 0.47
VCAM1 P19320 1/20 0.47
ESPL1 Q14674 1/20 0.46
LMNA P02545 1/20 0.44
GPR35 Q9HC97 1/20 0.42

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
SCHEMBL30110723 1.00 TDP1 (0.52) TDP1MAPTALDH1A1MEN1POLB
SCHEMBL14247146 0.93 MAPT (0.50) TDP1MAPTALDH1A1MEN1POLB
SCHEMBL199359 0.91 MAPT (0.52) TDP1MAPTALDH1A1MEN1POLB
SCHEMBL29595940 0.91 TDP1 (0.52) TDP1MAPTALDH1A1MEN1POLB
SCHEMBL3990674 0.91 TDP1 (0.52) TDP1MAPTALDH1A1MEN1POLB
SCHEMBL29665784 0.91 MAPT (0.52) TDP1MAPTALDH1A1MEN1POLB
SCHEMBL8095561 0.89 MAPT (0.50) TDP1MAPTALDH1A1MEN1POLB
SCHEMBL6505797 0.89 MAPT (0.50) TDP1MAPTALDH1A1MEN1POLB
SCHEMBL8698196 0.89 TDP1 (0.50) TDP1MAPTALDH1A1MEN1POLB
Acetonitrile SCHEMBL9863169 0.89 TDP1 (0.47) TDP1MAPTALDH1A1MEN1POLB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20230324398-A1 REAGENT FOR MASS SPECTROMETRY ROCHE DIAGNOSTICS GMBH (DE) 2023-10-12 US claimed
EP-4154010-A1 REAGENT FOR MASS SPECTROMETRY F. Hoffmann-La Roche AG (CH) 2023-03-29 EP claimed
CN-115667934-A Reagent for mass spectrometry 豪夫迈·罗氏有限公司 2023-01-31 CN claimed
WO-2021234002-A1 REAGENT FOR MASS SPECTROMETRY F. HOFFMANN-LA ROCHE AG (CH) 2021-11-25 WO claimed
CN-101968470-B Method for separating and measuring acetylcysteine enantiomers HUBEI SHINE STAR BIOLOG ENGINEERING CO LTD 2013-11-20 CN claimed
CN-101788542-B Pregabalin and separation detection method of chiral isomer thereof SHANGHAI CHENPON PHARMACEUTICAL TECHNOLOGY CO LTD 2012-07-04 CN claimed
CN-102375037-A Method for separating and determining pregabalin chiral isomer by using electrophoresis-mediated microanalysis technology SHANGHAI XIUXIN CHENPON PHARMACEUTICAL TECHNOLOGY CO LTD 2012-03-14 CN claimed
CN-101968470-A Method for separating and measuring acetylcysteine enantiomers HUBEI SHINE STAR BIOLOG ENGINEERING CO LTD 2011-02-09 CN claimed
CN-101788542-A Pregabalin and separation detection method of chiral isomer thereof SHANGHAI CHENPON PHARMACEUTICA 2010-07-28 CN claimed
CN-1786703-A Process for separating and determining pregabalin/Lyrica chiral isomer CHONGQING PHARMACEUTICAL INDUS (CN) 2006-06-14 CN claimed
EP-1016405-A2 Arylating medicaments Radopath Pharmaceuticals International Limited (GB) 2000-07-05 EP claimed
CN-1124012-A Arylating medicaments RADOPATH LTD (GB) 1996-06-05 CN claimed
EP-0700287-A1 ARYLATING MEDICAMENTS RADOPATH LIMITED (GB) 1996-03-13 EP claimed
WO-1994027584-A2 ARYLATING MEDICAMENTS RADOPATH LIMITED (GB) 1994-12-08 WO claimed
US-20230324398-A1 REAGENT FOR MASS SPECTROMETRY ROCHE DIAGNOSTICS GMBH (DE) 2023-10-12 US disclosed
EP-4154010-A1 REAGENT FOR MASS SPECTROMETRY F. Hoffmann-La Roche AG (CH) 2023-03-29 EP disclosed
CN-115667934-A Reagent for mass spectrometry 豪夫迈·罗氏有限公司 2023-01-31 CN disclosed
EP-0299921-A2 Amphiphilic azo dyes for making ultra-thin layers with reversible colour changes CIBA-GEIGY AG (CH) 1989-01-18 EP disclosed
US-4767745-A 1,5-DIFLUORO-2,4-DINITRO BENZENE AND 6-N-MALEIMIDOHEXANOIC ACID CHLORIDE AS COUPLING AGENTS; ANTIALLERGENS, ANTIINFLAMMATORY AGENTS MERCK FROSST CANADA, INC. (CA) 1988-08-30 US disclosed
EP-0179959-A1 Conjugates of leukotrienes with proteins MERCK FROSST CANADA INC. (CA) 1986-05-07 EP disclosed