SCHEMBL4375008

SCHEMBL4375008

O=C(NCCCCCCNCc1ccccc1[N+](=O)[O-])OCc1ccccc1

nearest known ligand 0.62

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
TGM2 P21980 1/20 0.53
HTT P42858 1/20 0.52
KDM4E B2RXH2 2/20 0.51
ALDH1A1 P00352 1/20 0.51
KMT2A Q03164 1/20 0.51
KEAP1 Q14145 2/20 0.48
NFE2L2 Q16236 2/20 0.48
LMNA P02545 1/20 0.48
SMN1; SMN2 Q16637 1/20 0.48
POLB P06746 1/20 0.45
KCNH2 Q12809 1/20 0.45
PTPN1 P18031 1/20 0.45
MMP2 P08253 1/20 0.44
MMP9 P14780 1/20 0.44

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
SCHEMBL31236311 0.92 ALDH1A1 (0.54) TGM2HTTKDM4EALDH1A1KMT2A
SCHEMBL29790025 0.84 ALDH1A1 (0.47) TGM2HTTALDH1A1KMT2AKEAP1
SCHEMBL793834 0.84 ALDH1A1 (0.47) TGM2HTTALDH1A1KMT2AKEAP1
SCHEMBL11964039 0.83 ALDH1A1 (0.49) TGM2HTTALDH1A1KMT2AKEAP1
SCHEMBL4365743 0.82 TGM2 (0.58) TGM2HTTKEAP1NFE2L2LMNA
SCHEMBL3067744 0.82 HTT (0.67) TGM2HTTKEAP1NFE2L2LMNA
SCHEMBL4373055 0.82 HTT (0.67) TGM2HTTKEAP1NFE2L2LMNA
SCHEMBL13876824 0.81 CHRM2 (0.57) TGM2HTTALDH1A1KEAP1NFE2L2
SCHEMBL4367462 0.81 BCHE (0.57) TGM2HTTALDH1A1KEAP1NFE2L2
SCHEMBL30640871 0.81 HTT (0.55) TGM2HTTALDH1A1KMT2AKEAP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7589219-B2 2,5-bis-diamine-[1,4]benzoquinonic derivatives, useful for the treatment of alzheimer's disease, method for preparing them and intermediates of said method ALMA MATER STUDIORUM-UNIVERSITA' DI BOLOGNA (IT) 2009-09-15 US disclosed
US-7589219-B2 2,5-bis-diamine-[1,4]benzoquinonic derivatives, useful for the treatment of alzheimer's disease, method for preparing them and intermediates of said method ALMA MATER STUDIORUM-UNIVERSITA' DI BOLOGNA (IT) 2009-09-15 US disclosed
US-20050261345-A1 2,5-Bis-diamine-'1,4! benzoquinone derivatives, for the treatment of alzheimer's disease a process for their preparation and intermediates therefor ALMA MATER STUDIORUM-UNIVERSITA' DI BOLOGNA (IT) 2005-11-24 US disclosed
EP-1497257-A1 2,5-BIS-DIAMINE-[1,4] BENZOQUINONE DERIVATIVES FOR THE TREATMENT OF ALZHEIMER'S DISEASE, A PROCESS FOR THEIR PREPARATION AND INTERMEDIATES THEREFOR Alma Mater Studiorum -Universita' di Bologna (IT) 2005-01-19 EP disclosed
WO-2003087035-A1 2,5-BIS-DIAMINE-'1,4! BENZOQUINONE DERIVATIVES FOR THE TREATMENT OF ALZHEIMER'S DISEASE A PROCESS FOR THEIR PREPARATION AND INTERMEDIATES THEREFOR ALMA MATER STUDIORUM-UNIVERSITA' DI BOLOGNA (IT) 2003-10-23 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 (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-20050261345-A1 2,5-Bis-diamine-'1,4! benzoquinone derivatives, for the treatment of alzheimer's disease a process for their preparation and intermediates therefor PSEN2, BACE2, WEE2 TGM2 532/4885HTT 714/4885KDM4E 1992/4885

“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.