SCHEMBL10068384

SCHEMBL10068384

CC(C)(C)OC(=O)CC1([N+](=O)[O-])CN(Cc2ccccc2)CCN(Cc2ccccc2)C1

nearest known ligand 0.43

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 7/20 0.43
MAPT P10636 2/20 0.43
KDM4E B2RXH2 2/20 0.43
HTT P42858 1/20 0.43
LMNA P02545 3/20 0.42
KMT2A Q03164 2/20 0.42
MEN1 O00255 1/20 0.42
L3MBTL1 Q9Y468 2/20 0.42
BLM P54132 1/20 0.42
SMN1; SMN2 Q16637 1/20 0.41
TDP1 Q9NUW8 1/20 0.41
NPFFR1 Q9GZQ6 1/20 0.40
NPFFR2 Q9Y5X5 1/20 0.40
THRB P10828 1/20 0.39
CYP2D6 P10635 1/20 0.39
POLB P06746 1/20 0.39

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
SCHEMBL12222265 0.89 ALDH1A1 (0.41) ALDH1A1MAPTKDM4EHTTLMNA
SCHEMBL16311764 0.86 ALDH1A1 (0.39) ALDH1A1MAPTKDM4EHTTLMNA
SCHEMBL490877 0.85 ALDH1A1 (0.39) ALDH1A1MAPTKDM4EHTTLMNA
SCHEMBL12708630 0.83 ALDH1A1 (0.48) ALDH1A1MAPTKDM4EHTTLMNA
SCHEMBL12222182 0.82 NPFFR1 (0.50) ALDH1A1LMNANPFFR1NPFFR2
SCHEMBL10068417 0.81 ATM (0.44) ALDH1A1LMNAKMT2AL3MBTL1NPFFR1
SCHEMBL16311762 0.78 ALDH1A1 (0.45) ALDH1A1MAPTKDM4EHTTLMNA
SCHEMBL16311765 0.78 NPFFR1 (0.49) ALDH1A1NPFFR1NPFFR2
SCHEMBL9718125 0.78 NPFFR1 (0.47) ALDH1A1NPFFR1NPFFR2CYP2D6POLB
SCHEMBL16311742 0.78 ALDH1A1 (0.52) ALDH1A1MAPTKDM4EHTTLMNA

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
WO-2014198478-A2 BIFUNCTIONAL CHELATING AGENTS BASED ON THE 1,4-DIAZEPINE SCAFFOLD (DAZA) FOR NON-INVASIVE MOLECULAR IMAGING Johannes Gutenberg-Universität Mainz (DE) 2014-12-18 WO 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-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-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
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

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-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 2843/4885MAPT 3150/4885KDM4E 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 2882/4885MAPT 3100/4885KDM4E 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.