SCHEMBL490877

SCHEMBL490877

CC(C)(C)OC(=O)CCCCCCCCCCC1([N+](=O)[O-])CN(Cc2ccccc2)CCN(Cc2ccccc2)C1

nearest known ligand 0.39

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.39
LMNA P02545 2/20 0.39
KDM4E B2RXH2 3/20 0.38
MAPT P10636 2/20 0.38
HTT P42858 1/20 0.38
CPB2 Q96IY4 5/20 0.38
L3MBTL1 Q9Y468 2/20 0.38
BLM P54132 1/20 0.38
MEN1 O00255 2/20 0.38
KMT2A Q03164 2/20 0.38
SMN1; SMN2 Q16637 1/20 0.38
TDP1 Q9NUW8 1/20 0.38
MAPK1 P28482 1/20 0.37
NPFFR1 Q9GZQ6 1/20 0.37
NPFFR2 Q9Y5X5 1/20 0.37
SIGMAR1 Q99720 1/20 0.37

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
SCHEMBL16311764 0.99 ALDH1A1 (0.39) ALDH1A1LMNAKDM4EMAPTHTT
SCHEMBL12222265 0.92 ALDH1A1 (0.41) ALDH1A1LMNAKDM4EMAPTHTT
SCHEMBL3503778 0.88 ALDH1A1 (0.43) ALDH1A1LMNAKDM4EMAPTHTT
SCHEMBL10068384 0.85 ALDH1A1 (0.43) ALDH1A1LMNAKDM4EMAPTHTT
SCHEMBL15267388 0.85 ALDH1A1 (0.43) ALDH1A1LMNAKDM4EMAPTHTT
SCHEMBL16311761 0.84 ALDH1A1 (0.45) ALDH1A1LMNAKDM4EMAPTHTT
SCHEMBL17087162 0.82 ALDH1A1 (0.43) ALDH1A1LMNAMAPTL3MBTL1BLM
SCHEMBL12222182 0.81 NPFFR1 (0.50) ALDH1A1LMNANPFFR1NPFFR2SIGMAR1
SCHEMBL491248 0.81 ALDH1A1 (0.46) ALDH1A1LMNAKDM4EMAPTHTT
SCHEMBL12877532 0.80 ALDH1A1 (0.52) ALDH1A1LMNAKDM4EMAPTHTT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8540966-B2 Contrast agents endowed with high relaxivity BRACCO IMAGING S.P.A. (IT) 2013-09-24 US disclosed
US-8105567-B2 Multidentate AZA ligands able to complex metal ions and the use thereof in diagnostics and therapy BRACCO IMAGING SPA (IT) 2012-01-31 US disclosed
US-20110256067-A1 Contrast agents endowed with high relaxivity BRACCO IMAGING SPA (IT) 2011-10-20 US disclosed
US-7988950-B2 Contrast agents endowed with high relaxivity for use in magnetic resonance imaging (MRI) which contain a chelating moiety with polyhydroxylated substituents BRACCO IMAGING S.P.A. (IT) 2011-08-02 US disclosed
US-20110082280-A1 Methods Of Coupling Multidentate AZA Ligands To Targeting Molecules BRACCO IMAGING S.P.A. (IT) 2011-04-07 US disclosed
US-7893223-B2 Multidentate AZA ligands able to complex metal ions and the use thereof in diagnostics and therapy BRACCO IMAGING S.P.A. (IT) 2011-02-22 US disclosed
US-20100069628-A1 Multidentate AZA Ligands Able to Complex Metal Ions And The Use Thereof In Diagnostics And Therapy BRACCO IMAGING S.P.A (IT) 2010-03-18 US disclosed
EP-1765812-B1 CONTRAST AGENTS ENDOWED WITH HIGH RELAXIVITY FOR USE IN MAGNETIC RESONANCE IMAGING (MRI) WHICH CONTAIN A CHELATING MOIETY WITH POLYHYDROXYLATED SUBSTITUENTS BRACCO IMAGING SPA (IT) 2009-04-29 EP disclosed
EP-1786475-B1 1,4-BIS(CARBOXYMETHYL)-6-[BIS(CARBOXYMETHYL)AMINO]-6-METHYL-PERHYDRO-1,4-DIAZEPINE (AAZTA) DERIVATIVES AS LIGANDS IN HIGH RELAXIVITY CONTRAST AGENTS FOR USE IN MAGNETIC RESONANCE IMAGING (MRI) BRACCO IMAGING SPA (IT) 2009-04-29 EP disclosed
EP-1904460-A1 MULTIDENTATE AZA LIGANDS ABLE TO COMPLEX METAL IONS AND THE USE THEREOF IN DIAGNOSTICS AND THERAPY BRACCO IMAGING S.p.A. (IT) 2008-04-02 EP disclosed
WO-2006136564-A9 MULTIDENTATE AZA LIGANDS ABLE TO COMPLEX METAL IONS AND THE USE THEREOF IN DIAGNOSTICS AND THERAPY BRACCO IMAGING SPA (IT) 2008-02-07 WO disclosed
US-20070258905-A1 Contrast Agents Endowed with High Relaxivity for Use in Magnetic Resonance Imaging (Mri) Which Contain a Chelating Moiety with Polyhydroxylated Substituents BRACCO IMAGING SPA (IT) 2007-11-08 US disclosed
EP-1786475-A2 1,4-BIS(CARBOXYMETHYL)-6-[BIS(CARBOXYMETHYL)AMINO]-6-METHYL-PERHYDRO-1,4-DIAZEPINE (AAZTA) DERIVATIVES AS LIGANDS IN HIGH RELAXIVITY CONTRAST AGENTS FOR USE IN MAGNETIC RESONANCE IMAGING (MRI) Bracco Imaging, S.P.A. (IT) 2007-05-23 EP disclosed
EP-1765812-A1 CONTRAST AGENTS ENDOWED WITH HIGH RELAXIVITY FOR USE IN MAGNETIC RESONANCE IMAGING (MRI) WHICH CONTAIN A CHELATING MOIETY WITH POLYHYDROXYLATED SUBSTITUENTS Bracco Imaging, S.P.A. (IT) 2007-03-28 EP disclosed
WO-2006136564-A1 MULTIDENTATE AZA LIGANDS ABLE TO COMPLEX METAL IONS AND THE USE THEREOF IN DIAGNOSTICS AND THERAPY BRACCO IMAGING S.P.A. (IT) 2006-12-28 WO disclosed
US-20060034773-A1 Multidentate AZA ligands able to complex metal ions and the use thereof in diagnostics and therapy BRACCO IMAGING SPA (IT) 2006-02-16 US disclosed
WO-2006002873-A2 1 , 4 -BIS (CARBOXYMETHYL) -6- ' BIS ( CARBOXYMETHYL) AMINO ! -6 -METHYL- PERHYDRO-1 , 4 DIAZEPINE (AAZTA) DERIVATIVES AS LIGANDS IN HIGH RELAXIVITY CONTRAST AGENTS FOR USE IN MAGNETIC RESONANCE IMAGING (MRI ) BRACCO IMAGING SPA (IT) 2006-01-12 WO disclosed
WO-2006002875-A1 CONTRAST AGENTS ENDOWED WITH HIGH RELAXIVITY FOR USE IN MAGNETIC RESONANCE IMAGING (MRI) WHICH CONTAIN A CHELATING MOIETY WITH POLYHYDROXYLATED SUBSTITUENTS BRACCO IMAGING SPA (IT) 2006-01-12 WO disclosed
WO-2006002874-A1 CONTRAST AGENTS ENDOWED WITH HIGH RELAXIVITY FOR USE IN MAGNETIC RESONANCE IMAGING (MRI) WHICH CONTAIN 1, 4, 7, 10-TERTRAAZACYCLODECAN-1, 4, 7-TRIACETIC ACID CHELATING MOIETY WITH POLYHYDROXYLATED SUBSTITUENTS BRACCO IMAGING SPA (IT) 2006-01-12 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 (5 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-20060034773-A1 Multidentate AZA ligands able to complex metal ions and the use thereof in diagnostics and therapy SSTR3, MB, CA13 ALDH1A1 2501/4885LMNA 3822/4885KDM4E 2811/4885
US-20110256067-A1 Contrast agents endowed with high relaxivity SLC40A1, SLC67A1, SLC19A1 ALDH1A1 2186/4885LMNA 2401/4885KDM4E 4124/4885
US-20110082280-A1 Methods Of Coupling Multidentate AZA Ligands To Targeting Molecules CD99, CD209, PRMT9 ALDH1A1 2246/4885LMNA 3899/4885KDM4E 1941/4885
US-20070258905-A1 Contrast Agents Endowed with High Relaxivity for Use in Magnetic Resonance Imaging (Mri) Which Contain a Chelating Moiety with Polyhydroxylated Substituents RXFP1, SLC5A7, SLC40A1 ALDH1A1 2843/4885LMNA 3144/4885KDM4E 1785/4885
US-20100069628-A1 Multidentate AZA Ligands Able to Complex Metal Ions And The Use Thereof In Diagnostics And Therapy CD99, MB, HBZ ALDH1A1 2882/4885LMNA 2782/4885KDM4E 2464/4885

“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.